chemical My First Million — Rob Gros, founder of Chemical Intelligence By www.ft.com Published On :: Fri, 14 Dec 2018 05:00:41 GMT We created medical gloves with the power to save lives Full Article
chemical OPCW: Nearly half of Syrian chemical agents out of the country By www.upi.com Published On :: Thu, 20 Mar 2014 13:19:04 -0400 Nearly half of the declared chemical weapons in Syria have been removed from the country, a U.N. monitoring mission said Thursday. Full Article
chemical OECD’s chemical hazard assessment programme to shift focus By www.oecd.org Published On :: Tue, 15 Oct 2013 11:50:00 GMT The OECD is to review its chemical hazard assessment programme with the aim of providing a more specialised service for member countries from 2015. Full Article
chemical Global Forum on Environment - Plastics in a Circular Economy: Design of Sustainable Plastics from a Chemicals Perspective By www.oecd.org Published On :: Mon, 22 Jul 2019 11:37:00 GMT Policy instruments can be applied to improve the sustainability of plastics, including regulations, market-based instruments, information and voluntary tools. The report reviews the use of these instruments, provides good practice examples, such as product taxes and charges, eco-design standards, extended producer responsibility and environmental product labels, as well as discussing opportunities for their future applications. Full Article
chemical The IOMC Toolbox was launched at the 3rd International Conference on Chemicals Management By www.who.int Published On :: Tue, 25 Sep 2012 15:07:00 GMT The IOMC Toolbox is an internet-based tool that enables countries to identify the most relevant and efficient tools to address specific national problems in chemicals management. Developed by the IOMC, this proof-of-concept focuses on a national management scheme for pesticides, an occupational health and safety system as well as a chemical accidents prevention, preparedness and response system for major hazards. Full Article
chemical Standard Operating Procedures (SOP) for the OECD Clearing House on New Chemicals Parallel Process By www.oecd.org Published On :: Mon, 01 Oct 2012 17:12:00 GMT This document provides detailed guidance for both new chemical notifiers and jurisdictions who wish to participate in a “parallel process” which enables a company to declare to all affected countries at the time of first notification that it wants them to cooperate and share information. The hazard assessment is developed by the ‘lead’ jurisdiction and then utilized by other participating jurisdictions. Full Article
chemical OECD improves tool to predict the hazards of chemicals By www.oecd.org Published On :: Mon, 05 Nov 2012 11:31:00 GMT Governments and the chemical industry spend millions of dollars every year testing the safety of chemicals that people use in their everyday lives. Computer modelling, through the OECD-designed QSAR Toolbox software, now replaces many of the tests traditionally done in the laboratory. This allows regulators and industry to save money and use fewer animals to predict the hazardous properties of chemicals. Full Article
chemical Malaysia joins OECD agreement on mutual acceptance of chemical safety data By www.oecd.org Published On :: Wed, 10 Apr 2013 10:00:00 GMT Malaysia has joined the OECD system for the Mutual Acceptance of Data (MAD) in the Assessment of Chemicals, ensuring that its non-clinical safety data related to the protection of human health and the environment will be accepted by all 40 countries adhering to MAD. Full Article
chemical The Australian Pesticides and Veterinary Medicines Authority (APVMA) database of completed chemical reviews is now searchable in eChemPortal By www.echemportal.org Published On :: Wed, 21 Aug 2013 15:53:00 GMT The Australian Pesticides and Veterinary Medicines Authority (APVMA) database of completed chemical reviews including (in some cases) detailed risk assessment reports addressing human health and the environment. A review, initiated from new concerns, may lead to the reconsideration of the registration of agricultural and veterinary chemicals in the marketplace if potential risks to safety and performance have been identified. Full Article
chemical OECD’s chemical hazard assessment programme to shift focus By www.oecd.org Published On :: Tue, 15 Oct 2013 11:50:00 GMT The OECD is to review its chemical hazard assessment programme with the aim of providing a more specialised service for member countries from 2015. Full Article
chemical Harmonised method for characterising oleochemical substances for assessment purposes. By www.oecd.org Published On :: Fri, 11 Apr 2014 12:06:00 GMT The OECD has published a guidance for characterising oleochemical substances. The method presented gives guidance on how these complex substances can be characterised in a way that their composition is accurately and consistently reflected to ensure that substances with the same chemical composition, manufactured in different countries, can be characterised with the same description for hazard assessment purposes. Full Article
chemical Guidance on grouping of chemicals, second edition By www.oecd.org Published On :: Tue, 15 Apr 2014 15:55:00 GMT The OECD has published the second edition of the guidance on grouping of chemicals. This edition has been augmented with experience and examples encountered in the OECD Cooperative Chemicals Assessment Programme. It also introduces new or revised guidance on elaborating the analogue and category approach, quantitative and qualitative read-across, justifying read-across, and using bioprofiling results for grouping chemicals. Full Article
chemical OECD/UNEP Webinar: Recent developments in alternatives to long chain per- and polyfluorinated chemicals (PFCs) By www.oecd.org Published On :: Wed, 30 Apr 2014 13:00:00 GMT The webinar will specifically be looking at recent developments in alternatives to long chain PFCs. Per- and polyfluorinated chemicals (PFCs) have been in use since the 1950s as ingredients or intermediates of surfactants and surface protectors for assorted industrial and consumer applications. Full Article
chemical Report of the OECD expert meeting on the physical chemical properties of manufactured nanomaterials and test guidelines By www.oecd.org Published On :: Tue, 15 Jul 2014 17:50:00 GMT This report includes the conclusions and recommendation of an expert workshop on Physical-Chemical Properties of Manufactured Nanomaterials and Test Guidelines organized by OECD’s Working Party on Manufactured Nanomaterials. The workshop addressed issues relevant to the physical-chemical properties of manufactured nanomaterials from a regulatory perspective point with a view to the need for new or adapted test guidelines. Full Article
chemical Report on OECD Workshop on Children’s exposure to chemicals By www.oecd.org Published On :: Mon, 15 Sep 2014 11:51:00 GMT This document presents the results of the workshop on children’s exposure to chemicals on 7-8 October 2013 in Utrecht, the Netherlands. The main outcomes are 1) a decision tree to enable risk assessors to decide when they should perform children specific exposure and risk assessment, and 2) recommendations for further work on specific exposure assessment issues. Full Article
chemical New, updated and corrected OECD Test Guidelines for the testing of chemicals – 26 September 2014 By www.oecd.org Published On :: Mon, 29 Sep 2014 14:56:00 GMT On 26 September 2014, the OECD Council adopted three new, five updated and one corrected OECD Test Guidelines for the testing of chemicals. Full Article
chemical Report of the pilot exercise on classifications for selected chemicals assessed at CoCAM By www.oecd.org Published On :: Thu, 02 Oct 2014 13:04:00 GMT The OECD has published a report on a pilot chemical classification exercise undertaken in 2013 and ‘14. Using a number of chemical assessments agreed in the OECD hazard assessment programme, reasons why classification proposals may differ were investigated. The report concludes on the main reasons for such differences, and recommends some measures to overcome some of them. Full Article
chemical Addendum Number 2 to the OECD Guiding Principles for Chemical Accident Prevention, Preparedness and Response (2nd ed.) to Address Natural Hazards Triggering Technological Accidents (Natechs) By www.oecd.org Published On :: Thu, 15 Jan 2015 15:37:00 GMT An addendum to the OECD Guiding Principles on Chemical Accident Prevention, Preparedness and Response to address Natural Hazards Triggering Technological Accidents (Natech) Risk Management has just been published. The addendum consists of a number of amendments to the Guiding Principles and the addition of a new Chapter to provide more detailed guidance on Natech prevention, preparedness and response. Full Article
chemical Expansion of Brazil's scope under OECD agreement on mutual acceptance of chemical safety data By www.oecd.org Published On :: Mon, 16 Feb 2015 12:19:00 GMT In 2011, Brazil joined OECD’s Mutual Acceptance of Data (MAD) system ensuring that its chemical safety test data will be accepted by all 40 countries adhering to MAD. Originally limited to data developed in Brazil on pesticides, biocides and industrial chemicals, it now also includes veterinary products, feed additives, cosmetics, pharmaceutical products, sanitizers, wood preservative and treatments of effluents and natural ecosystems. Full Article
chemical IOMC Online Toolbox for Implementing Chemical Safety By www.oecd.org Published On :: Tue, 12 May 2015 16:17:00 GMT The new version of the IOMC Toolbox for Decision Making in Chemicals Management provides a set of interactive features allowing governments to use it as a platform for collaboration among ministries, agencies, and other stakeholders such as industry. Users can save their information, add comments, and share and discuss issues with colleagues and partners. Full Article
chemical OECD chemical studies show way forward for nanomaterial safety By www.oecd.org Published On :: Tue, 09 Jun 2015 07:54:00 GMT Today the OECD marks the end of a seven year experimental testing programme, investigating 11 commercially viable nanomaterials across 110 chemical tests. The results were co-ordinated across 11 countries with tests and data generated from government agencies, universities, research institutions and businesses. Over 780 studies on the specific properties of nanomaterials were undertaken. Full Article
chemical OECD improves access to information on the classification of chemicals By www.oecd.org Published On :: Mon, 15 Jun 2015 16:17:00 GMT The OECD eChemPortal, a web portal which offers comprehensive information on chemical substances, has been updated to offer better access to chemical classifications according to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS). Full Article
chemical Reports to support efforts in the framework of the Strategic Approach to International Chemicals Management By www.oecd.org Published On :: Tue, 29 Sep 2015 17:11:00 GMT The OECD/UNEP Global PFC group has published two new reports to support efforts in the framework of the Strategic Approach to International Chemicals Management (SAICM) to improve information sharing at a global level on perfluorinated chemistries. Full Article
chemical Fundamental and Guiding Principles for (Q)SAR Analysis of Chemical Carcinogens with Mechanistic Considerations By www.oecd.org Published On :: Thu, 03 Dec 2015 15:05:00 GMT The OECD has published fundamental and guiding principles to facilitate the application of QSAR methods to the risk assessment of chemicals. The main focus is on the critical role of mechanistic consideration in improving various (Q)SAR approaches and possible integrative approaches of combining chemoinformatics and bioinformatics. Full Article
chemical Physical-Chemical Properties of Nanomaterials: Evaluation of Methods Applied in the OECD-WPMN Testing Programme By www.oecd.org Published On :: Thu, 11 Feb 2016 10:26:00 GMT This new document focuses on the evaluation of test methods applied to determine the physico-chemical properties of different types of nanomaterials. Full Article
chemical Classification and Labelling of Chemicals By www.oecd.org Published On :: Fri, 18 Nov 2016 16:15:00 GMT Results of a joint pilot project of the OECD and the UN Sub-Committee of Exports on the Globally Harmonised System of Classification and Labelling of Chemicals (UNSCEGHS) including a report of the results of the pilot and non-biding proposed classifications for three substances. Full Article
chemical Council Act: Revision to the "Decision-Recommendation on the Co-operative Investigation and Risk Reduction of Chemicals" By legalinstruments.oecd.org Published On :: Sun, 27 May 2018 19:08:00 GMT The Decision-Recommendation on the Co-operative Investigation and Risk Reduction of Chemicals revises and replaces a 1991 Decision-Recommendation of the Council. The Decision-Recommendation is composed of two parts: Part A focuses on the development of harmonised hazard and exposure assessment methodologies for chemicals and Part B focuses on risk prevention and reduction. Full Article
chemical Revised Guidance Document 150 on Standardised Test Guidelines for Evaluating Chemicals for Endocrine Disruption By www.oecd-ilibrary.org Published On :: Tue, 04 Sep 2018 17:50:00 GMT This guidance document was originally published in 2012 and updated in 2018 to reflect new and updated OECD test guidelines, as well as reflect on scientific advances in the use of test methods and assessment of the endocrine activity of chemicals. The document is intended to provide guidance for evaluating chemical using standardised test guidelines. Full Article
chemical Assessing the economic valuation of the benefits of regulating chemicals - Environment Working Paper By doi.org Published On :: Mon, 22 Oct 2018 11:23:00 GMT This paper reviews and compares five case studies on quantification and economic valuation of benefits in cost-benefit analyses (CBAs) of regulating phthalates, mercury, PFOA (perfluoro-octanic acid) and its salts, NMP (1 methyl-2-pyrroloidine) and formaldehyde. The case studies had all been carried out as part of the SACAME project, and the purpose of the present paper is to draw out cross-cutting findings from these studies. Full Article
chemical Considerations for Assessing the Risks of Combined Exposure to Multiple Chemicals By www.oecd.org Published On :: Fri, 14 Dec 2018 12:19:00 GMT This document outlines various approaches and methodologies for the assessment of risks from combined exposures to multiple chemicals. The document draws from approaches and experience in the regulatory context, and presents elements to consider in the assessment. Full Article
chemical eChemPortal: Global Portal to Information on Chemical Substances By www.oecd.org Published On :: Wed, 19 Dec 2018 17:34:00 GMT The OECD releases a video tutorial on how to find GHS information in eChemPortal through the substance search and how to search by GHS classification. Currently 11 databases provide GHS information, independent of whether the classifications have undergone a review by a regulatory body or intergovernmental organisation or are based on self-classifications by the producers or importers. Full Article
chemical Substitution of hazardous chemicals By www.oecd.org Published On :: Wed, 30 Jan 2019 15:18:00 GMT The first report is a synthesis from a Workshop on Approaches to Support Substitution and Alternatives Assessment, which discussed approaches used to support alternative assessments and substitution. The second report is a Cross Country Analysis of Approaches to Support Alternatives Assessment and Substitution of Chemicals of Concern that describes a list of approaches developed across countries and by different stakeholders. Full Article
chemical International Uniform ChemicaL Information Database (IUCLID) By www.oecd.org Published On :: Thu, 21 Feb 2019 16:09:00 GMT This report outlines the customisation opportunities for IUCLID version 6. It also gives an overview of what IUCLID offers to regulatory bodies and industry as a key application to record, store, maintain and exchange data on chemicals. IUCLID is used in a variety of countries and regulatory contexts, therefore the report describes to which extent it is customisable to facilitate the management of chemical data across these contexts. Full Article
chemical Webinar Series on Emerging Science to Improve Chemical Safety By www.oecd.org Published On :: Tue, 09 Apr 2019 11:56:00 GMT On 11 February 2019, the OECD organised a webinar to learn and discuss new methodologies on liver models for induction, clearance and toxicity. The speakers presented the benefits compared to existing methods in place, the types of chemicals tested, the results obtained, the transferability and economic aspects for routine testing, and any known limitation to the technologies and their applications. Full Article
chemical Global Forum on Environment - Plastics in a Circular Economy: Design of Sustainable Plastics from a Chemicals Perspective By www.oecd.org Published On :: Mon, 22 Jul 2019 11:37:00 GMT Policy instruments can be applied to improve the sustainability of plastics, including regulations, market-based instruments, information and voluntary tools. The report reviews the use of these instruments, provides good practice examples, such as product taxes and charges, eco-design standards, extended producer responsibility and environmental product labels, as well as discussing opportunities for their future applications. Full Article
chemical Chemical Safety and Biosafety Progress Report By www.oecd.org Published On :: Fri, 29 Nov 2019 17:59:00 GMT The Chemical Safety and Biosafety Progress Report is released every eight months. Its purpose is to provide an update on the projects, events and activities. Information on new publications as well as dates and venues of upcoming events and meetings are given. Full Article
chemical Assam Plywood Manufacturers ... vs Assam Petrochemicals Ltd on 6 February, 2020 By indiankanoon.org Published On :: Thu, 06 Feb 2020 00:00:00 +0530 Case No. 34 of 2019 1 2. The Informant is an association of the plywood manufacturers in State of Assam. The OP is a public sector undertaking of Government of Assam established for production of methanol and formalin. 3. As per the Information, formalin is used by plywood units for manufacture of resin, which, in turn, is used as a binding agent in the manufacture of plywoods. The Informant states that formalin is purchased by them from OP, which is the sole unit in North-Eastern India manufacturing the same. The Informant has alleged that the OP is abusing its dominant position by charging a discriminatory price of formalin in State of Assam and State of West Bengal, while it charges Rs. 15,300/- per Metric Tonne ('PMT') in State of Assam, it charges only Rs. 11,000/- PMT in State of West Bengal. Full Article
chemical Indian pharmacist dies after drinking chemical mix they made to come up with coronavirus treatment By www.dailymail.co.uk Published On :: Sat, 09 May 2020 16:41:47 GMT K Sivanesan, 47, and his colleague Rajkumar worked for a herbal medicine company and tested their treatment - a mix of nitric oxide and sodium nitrate - at a home in southern Chennai city. Full Article
chemical Assay Ceramics & Chemicals Pvt. ... vs The State Of Jharkhand Through The ... on 6 May, 2020 By indiankanoon.org Published On :: Wed, 06 May 2020 00:00:00 +0530 2. Learned counsel for the petitioner undertakes to file the court fee as soon as the judicial work in the High Court gets normal after end of the lockdown prevailing due to Corona (Covid-19) pandemic. 3. The present writ petition has been preferred by the petitioner for quashing and setting aside the notice dated 17.04.2020 issued by the District Certificate Officer, Seraikella-Kharsawan (the respondent no.5) whereby the Director of the petitioner-company has been directed to show cause as to why he should not be committed to civil prison for not depositing the certificate amount. Further prayer has been made for quashing and setting aside the letter as contained in memo no. 667 dated 16.04.2020 issued by the Deputy Commissioner, Seraikella-Kharsawan (the respondent no. 3) directing the respondent no. 5 to immediately issue warrant of arrest against the Director of the petitioner-company and to take steps for attachment of its property. The petitioner has also prayed for setting aside the final order if any passed under Section 10 of the Bihar & Orissa Public Demand Recovery Act, 1914 (in short "the Act, 1914") and to restrain the respondent authorities from taking any precipitate action against the petitioner including suspension of its agreement for milling of rice. Learned counsel for the petitioner, in course of argument has also prayed for an interim protection from any action to be taken by the respondent authorities pursuant to the impugned notice dated 17.04.2020. Full Article
chemical The Delany system of machine telegraphy: a new system of automatic transmission and chemical recording which develops the carrying capacity of telegraph wires to the fullest extent: cheap telegraphy now practicable: letters will be telegraphed instead of By library.mit.edu Published On :: Sun, 12 Jan 2014 06:33:00 EST Archives, Room Use Only - TK5547.D45 1895 Full Article
chemical Rashtriya Chemicals & Fertilisers records 35 per cent hike in sale of ‘Suphala’ fertilisers By www.thehindubusinessline.com Published On :: Sun, 10 May 2020 10:24:24 +0530 A PIB press statement said that Rashtriya Chemicals & Fertilisers Ltd (RCF) has registered a hike of 35.47 per cent in the sale of fertilisers und Full Article Companies
chemical Microfluidic electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering By scripts.iucr.org Published On :: 2019-08-09 Porous, high-surface-area electrode architectures are described that allow structural characterization of interfacial amorphous thin films with high spatial resolution under device-relevant functional electrochemical conditions using high-energy X-ray (>50 keV) scattering and pair distribution function (PDF) analysis. Porous electrodes were fabricated from glass-capillary array membranes coated with conformal transparent conductive oxide layers, consisting of either a 40 nm–50 nm crystalline indium tin oxide or a 100 nm–150 nm-thick amorphous indium zinc oxide deposited by atomic layer deposition. These porous electrodes solve the problem of insufficient interaction volumes for catalyst thin films in two-dimensional working electrode designs and provide sufficiently low scattering backgrounds to enable high-resolution signal collection from interfacial thin-film catalysts. For example, PDF measurements were readily obtained with 0.2 Å spatial resolution for amorphous cobalt oxide films with thicknesses down to 60 nm when deposited on a porous electrode with 40 µm-diameter pores. This level of resolution resolves the cobaltate domain size and structure, the presence of defect sites assigned to the domain edges, and the changes in fine structure upon redox state change that are relevant to quantitative structure–function modeling. The results suggest the opportunity to leverage the porous, electrode architectures for PDF analysis of nanometre-scale surface-supported molecular catalysts. In addition, a compact 3D-printed electrochemical cell in a three-electrode configuration is described which is designed to allow for simultaneous X-ray transmission and electrolyte flow through the porous working electrode. Full Article text
chemical Coherent Bragg imaging of 60 nm Au nanoparticles under electrochemical control at the NanoMAX beamline By scripts.iucr.org Published On :: 2019-08-27 Nanoparticles are essential electrocatalysts in chemical production, water treatment and energy conversion, but engineering efficient and specific catalysts requires understanding complex structure–reactivity relations. Recent experiments have shown that Bragg coherent diffraction imaging might be a powerful tool in this regard. The technique provides three-dimensional lattice strain fields from which surface reactivity maps can be inferred. However, all experiments published so far have investigated particles an order of magnitude larger than those used in practical applications. Studying smaller particles quickly becomes demanding as the diffracted intensity falls. Here, in situ nanodiffraction data from 60 nm Au nanoparticles under electrochemical control collected at the hard X-ray nanoprobe beamline of MAX IV, NanoMAX, are presented. Two-dimensional image reconstructions of these particles are produced, and it is estimated that NanoMAX, which is now open for general users, has the requisites for three-dimensional imaging of particles of a size relevant for catalytic applications. This represents the first demonstration of coherent X-ray diffraction experiments performed at a diffraction-limited storage ring, and illustrates the importance of these new sources for experiments where coherence properties become crucial. Full Article text
chemical Chemical crystallography and crystal engineering By journals.iucr.org Published On :: Today, there is very little doubt that chemistry owes as much to crystallography as crystallography does to chemistry. This mutual synergy defines modern chemical crystallography. Full Article text
chemical Crystal structure, Hirshfeld surface analysis and physicochemical characterization of bis[4-(dimethylamino)pyridinium] di-μ-chlorido-bis[dichloridomercurate(II)] By scripts.iucr.org Published On :: 2019-10-03 The title molecular salt, (C7H11N2)2[Hg2Cl6], crystallizes with two 4-(dimethylamino)pyridinium cations (A and B) and two half hexachloridodimercurate(II) anions in the asymmetric unit. The organic cations exhibit essentially the same features with an almost planar pyridyl ring (r.m.s. deviations of 0.0028 and 0.0109 Å), which forms an inclined dihedral angle with the dimethyamino group [3.06 (1) and 1.61 (1)°, respectively]. The dimethylamino groups in the two cations are planar, and the C—N bond lengths are shorter than that in 4-(dimethylamino)pyridine. In the crystal, mixed cation–anion layers lying parallel to the (010) plane are formed through N—H⋯Cl hydrogen bonds and adjacent layers are linked by C—H⋯Cl hydrogen bonds, forming a three-dimensional network. The analyses of the calculated Hirshfeld surfaces confirm the relevance of the above intermolecular interactions, but also serve to further differentiate the weaker intermolecular interactions formed by the organic cations and inorganic anions, such as π–π and Cl⋯Cl interactions. The powder XRD data confirms the phase purity of the crystalline sample. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and the optical properties were studied by using optical UV–visible absorption spectroscopy. Full Article text
chemical Crystal structures, syntheses, and spectroscopic and electrochemical measurements of two push–pull chromophores: 2-[4-(dimethylamino)benzylidene]-1H-indene-1,3(2H)-dione and (E)-2-{3-[4-(dimethylamino)phenyl By scripts.iucr.org Published On :: 2019-10-03 The title pull–push chromophores, 2-[4-(dimethylamino)benzylidene]-1H-indene-1,3(2H)-dione, C18H15NO2 (ID[1]) and (E)-2-{3-[4-(dimethylamino)phenyl]allylidene}-1H-indene-1,3(2H)-dione, C20H17NO2 (ID[2]), have donor–π-bridge–acceptor structures. The molecule with the short π-bridge, ID[1], is almost planar while for the molecule with a longer bridge, ID[2], is less planar. The benzene ring is inclined to the mean plane of the 2,3-dihydro-1H-indene unit by 3.19 (4)° in ID[1] and 13.06 (8)° in ID[2]. The structures of three polymorphs of compound ID[1] have been reported: the α-polymorph [space group P21/c; Magomedova & Zvonkova (1978). Kristallografiya, 23, 281–288], the β-polymorph [space group P21/c; Magomedova & Zvonkova (1980). Kristallografiya, 25 1183–1187] and the γ-polymorph [space group Pna21; Magomedova, Neigauz, Zvonkova & Novakovskaya (1980). Kristallografiya, 25, 400–402]. The molecular packing in ID[1] studied here is centrosymmetric (space group P21/c) and corresponds to the β-polymorph structure. The molecular packing in ID[2] is non-centrosymmetric (space group P21), which suggests potential NLO properties for this crystalline material. In both compounds, there is short intramolecular C—H⋯O contact present, enclosing an S(7) ring motif. In the crystal of ID[1], molecules are linked by C—H⋯O hydrogen bonds and C—H⋯π interactions, forming layers parallel to the bc plane. In the crystal of ID[2], molecules are liked by C—H⋯O hydrogen bonds to form 21 helices propagating along the b-axis direction. The molecules in the helix are linked by offset π–π interactions with, for example, a centroid–centroid distance of 3.9664 (13) Å (= b axis) separating the indene rings, and an offset of 1.869 Å. Spectroscopic and electrochemical measurements show the ability of these compounds to easily transfer electrons through the π-conjugated chain. Full Article text
chemical Why is interoperability between the two fields of chemical crystallography and protein crystallography so difficult? By scripts.iucr.org Published On :: 2019-08-13 The interoperability of chemical and biological crystallographic data is a key challenge to research and its application to pharmaceutical design. Research attempting to combine data from the two disciplines, small-molecule or chemical crystallography (CX) and macromolecular crystallography (MX), will face unique challenges including variations in terminology, software development, file format and databases which differ significantly from CX to MX. This perspective overview spans the two disciplines and originated from the investigation of protein binding to model radiopharmaceuticals. The opportunities of interlinked research while utilizing the two databases of the CSD (Cambridge Structural Database) and the PDB (Protein Data Bank) will be highlighted. The advantages of software that can handle multiple file formats and the circuitous route to convert organometallic small-molecule structural data for use in protein refinement software will be discussed. In addition some pointers to avoid being shipwrecked will be shared, such as the care which must be taken when interpreting data precision involving small molecules versus proteins. Full Article text
chemical Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity By scripts.iucr.org Published On :: 2020-03-31 In chemistry, stereochemically active lone pairs are typically described as an important non-bonding effect, and recent interest has centred on understanding the derived effect of lone pair expression on physical properties such as thermal conductivity. To manipulate such properties, it is essential to understand the conditions that lead to lone pair expression and provide a quantitative chemical description of their identity to allow comparison between systems. Here, density functional theory calculations are used first to establish the presence of stereochemically active lone pairs on antimony in the archetypical chalcogenide MnSb2O4. The lone pairs are formed through a similar mechanism to those in binary post-transition metal compounds in an oxidation state of two less than their main group number [e.g. Pb(II) and Sb(III)], where the degree of orbital interaction (covalency) determines the expression of the lone pair. In MnSb2O4 the Sb lone pairs interact through a void space in the crystal structure, and their their mutual repulsion is minimized by introducing a deflection angle. This angle increases significantly with decreasing Sb—Sb distance introduced by simulating high pressure, thus showing the highly destabilizing nature of the lone pair interactions. Analysis of the chemical bonding in MnSb2O4 shows that it is dominated by polar covalent interactions with significant contributions both from charge accumulation in the bonding regions and from charge transfer. A database search of related ternary chalcogenide structures shows that, for structures with a lone pair (SbX3 units), the degree of lone pair expression is largely determined by whether the antimony–chalcogen units are connected or not, suggesting a cooperative effect. Isolated SbX3 units have larger X—Sb—X bond angles and therefore weaker lone pair expression than connected units. Since increased lone pair expression is equivalent to an increased orbital interaction (covalent bonding), which typically leads to increased heat conduction, this can explain the previously established correlation between larger bond angles and lower thermal conductivity. Thus, it appears that for these chalcogenides, lone pair expression and thermal conductivity may be related through the degree of covalency of the system. Full Article text
chemical Biochemical and structural explorations of α-hydroxyacid oxidases reveal a four-electron oxidative decarboxylation reaction By scripts.iucr.org Published On :: 2019-07-30 p-Hydroxymandelate oxidase (Hmo) is a flavin mononucleotide (FMN)-dependent enzyme that oxidizes mandelate to benzoylformate. How the FMN-dependent oxidation is executed by Hmo remains unclear at the molecular level. A continuum of snapshots from crystal structures of Hmo and its mutants in complex with physiological/nonphysiological substrates, products and inhibitors provides a rationale for its substrate enantioselectivity/promiscuity, its active-site geometry/reactivity and its direct hydride-transfer mechanism. A single mutant, Y128F, that extends the two-electron oxidation reaction to a four-electron oxidative decarboxylation reaction was unexpectedly observed. Biochemical and structural approaches, including biochemistry, kinetics, stable isotope labeling and X-ray crystallography, were exploited to reach these conclusions and provide additional insights. Full Article text
chemical Solid/liquid-interface-dependent synthesis and immobilization of copper-based particles nucleated by X-ray-radiolysis-induced photochemical reaction By journals.iucr.org Published On :: Full Article text