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The Common Ground project - British Geological Survey

The Common Ground project  British Geological Survey




















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BGS Open Day 2024 - British Geological Survey

BGS Open Day 2024  British Geological Survey











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3aH,4H,5H,8H,9H,9aH-Cyclo­octa­[d][1,3]dioxole-2-thione

The thio­nocarbonate of trans-cyclo­octenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enanti­omers. As a result of trans-annulation, both rings adopt a twist conformation.




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2-Amino-5-oxo-4-(thio­phen-2-yl)-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile

In the crystal structure of the title compound, inter­molecular N—H⋯N and N—H⋯O hydrogen bonds form a two-dimensional supra­molecular network along the ac plane, contributing to the cohesion of the crystal.




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Tris(4-chloro­phen­yl) phosphate

In the title compound, the symmetric phosphate derived from para-chloro­phenol and phospho­ric acid, two of the three aromatic moieties adopt syn-orientation towards the P&z-dbnd;O bond while the last chloro­phenol ring is pointing away from this bond. In the extended structure, C—H⋯O bonds connect the individual mol­ecules into sheets lying perpendicular to the crystallographic b axis.




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Structural insights into 1,4-bis­(neopent­yloxy)pillar[5]arene and the pyridine host–guest system

The crystal structure of a neo­pentyl­oxypillar[5]arene with two pyridine mol­ecules encapsulated in the macrocyclic cavity is reported.




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2,4-Di­chloro-6-{N-[2-(tri­fluoro­meth­yl)phen­yl]carboximido­yl}phenol

The title compound was synthesized by the condensation between tri­fluoro­methyl­aniline and di­chloro­salicyl­aldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an ortho­rhom­bic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the mol­ecules pack together to form a zigzag pattern along the c axis.




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Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hy­droxy-5-oxopyrrolidine-3-carboxyl­ate

The crystal structure of a pyrrolidine analogue obtained from the stereoselective reduction of the enolic form of 4-hy­droxy-2-furyl-pyrrole­carboxyl­ate is described.




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Tracking anharmonic oscillations in the structure of β 1,3-diacetylpyrene

A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material. Its unique properties can be linked to anharmonic oscillations in the crystal structure. The onset and development of anharmonic behavior have been successfully tracked over a wide temperature range by single-crystal X-ray diffraction experiments. Sufficient diffraction data quality combined with modern quantum crystallography tools allowed a thorough analysis of the elusive anharmonic effects for a moderate-scattering purely organic compound.




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Structural transformations and stability of benzo[a]pyrene under high pressure

This study explores the high-pressure behavior of benzo[a]pyrene, revealing two previously unknown polymorphs at 4.8 and 7.1 GPa. These findings enhance our understanding of the structural dynamics and stability of polycyclic aromatic hydro­carbons under extreme conditions.




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Exploiting fourth-generation synchrotron radiation for enzyme and photoreceptor characterization

(Time-resolved) macromolecular crystallography at the new ESRF-ID29 beamline is described.




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Crystal structure of nickel orthovanadate (Ni3V2O8) at 299 (3) K and 1323 (8) K: an X-ray diffraction study

The structure of Ni3V2O8 was studied using X-ray diffraction at temperatures of 299 and 1323 K. No phase transition at high temperature is observed. The variation in V—O bond length is small as compared with the Ni—O bond due to its high rigidity.




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A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O3·3H2O

Crystal structure and topology of two new thiosulfates formed with mono- and diprotonated species of 1-methylpiperazine is reported.




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The seventh blind test of crystal structure prediction: structure generation methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure generation methods.




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Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7

A detailed structural characterization of the δ1-MnZn9.7 phase is presented.




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The seventh blind test of crystal structure prediction: structure ranking methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure ranking methods.