The crystal structures of trimellitic anhydride and two of its solvates

Kaduk, James A.; Golab, Joseph T.; Leusen, F. J. J.

doi:10.1016/s0025-5408(98)00196-2

Cited by 12 publications

(10 citation statements)

References 13 publications

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“…Detailed understanding of polymorphism is of crucial importance for many applications in a range of industries, hence the continued interest in the ability to predict the crystal structures of small organic molecules 1–4. Assuming that observed polymorphs correspond to crystal structures with the lowest possible lattice energy, reliable crystal structure prediction (CSP) requires a lattice‐energy calculation tool with a high degree of accuracy 5–8.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Asmadi

Kendrick

Leusen

2010

Chemistry A European J

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Section: Introductionmentioning

confidence: 99%

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Asmadi

Kendrick

Leusen

2010

Chemistry A European J

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“…The O1-C8-C10-C12 torsion is about 25°, the O5-C1-C9-C3 is about 10°, and the O3-C2-C5-C7 is about −15°. Aromatic carboxyl groups are more flexible than is commonly believed (Kaduk et al, 1998). Rotation out of the aromatic plane has a small energy cost which can easily be compensated for by the formation of hydrogen bonds.…”

Section: Resultsmentioning

confidence: 99%

Crystal structures of lanthanide terephthalate tetrahydrate, R₂(C₈H₄O₄)₃(H₂O)₄, R = La–Er

Markun

Kaduk

2022

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The crystal structures of 11 lanthanide terephthalate tetrahydrates have been refined using laboratory X-ray powder diffraction data and optimized using density functional techniques. The lattice parameters and R–O bonds exhibit expected trends based on the cation size. The R–O bond distances in the Rietveld-refined structures are similar. However, in the density functional theory (DFT)-optimized structures, the bond distances break into two distinct groups, longer and shorter R–O bonds. This indicates that the bond distance restraints imposed upon the refined structures may have a greater impact than is expected from their weights. The aromatic carboxyl groups were not completely planar, but it is known that the carboxyl groups can rotate to accommodate hydrogen bonding and coordination to the metal. Both water molecules coordinated to the lanthanides act as hydrogen bond donors, but only one of the three unique carboxyl groups acts as an acceptor.

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“…There is really no need to refine all of the structural parameters of a benzene ring! Preconceived notions must be correct, however, because some fragments [such as aromatic carboxylic acids (Kaduk et al , 1999)] are more flexible than we chemist believe.…”

Section: Guaifenesinmentioning

confidence: 99%

Chemical reasonableness in Rietveld analysis; organics

Kaduk¹

2007

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We know a lot about normal values of bond distances, bond angles, torsion angles, and other molecular parameters. This knowledge can be incorporated into the structure solution process and into Rietveld refinement through the use of restraints and rigid bodies. An important measure of the quality of the refined model is the chemical reasonableness of molecular geometry. Refinement of the structures of calcium tartrate tetrahydrate and guaifenesin is used to illustrate the importance of chemical reasonableness in determining the quality of a Rietveld refinement.

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The crystal structures of trimellitic anhydride and two of its solvates

Cited by 12 publications

References 13 publications

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Crystal structures of lanthanide terephthalate tetrahydrate, R₂(C₈H₄O₄)₃(H₂O)₄, R = La–Er

Chemical reasonableness in Rietveld analysis; organics

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The crystal structures of trimellitic anhydride and two of its solvates

Cited by 12 publications

References 13 publications

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Crystal Structure Prediction and Isostructurality of Three Small Molecules

Crystal structures of lanthanide terephthalate tetrahydrate, R2(C8H4O4)3(H2O)4, R = La–Er

Chemical reasonableness in Rietveld analysis; organics

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Crystal structures of lanthanide terephthalate tetrahydrate, R₂(C₈H₄O₄)₃(H₂O)₄, R = La–Er