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Information card for entry 2104012
Preview
Coordinates | 2104012.cif |
---|---|
Original IUCr paper | HTML |
Formula | C30 H22 N4 O8 |
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Calculated formula | C30 H22 N4 O8 |
SMILES | c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1 |
Title of publication | Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl |
Authors of publication | Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2003 |
Journal volume | 59 |
Journal issue | 6 |
Pages of publication | 794 - 801 |
a | 7.541 ± 0.001 Å |
b | 9.715 ± 0.001 Å |
c | 10.204 ± 0.001 Å |
α | 64.51 ± 0.01° |
β | 72.03 ± 0.01° |
γ | 76.08 ± 0.01° |
Cell volume | 636.79 ± 0.14 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1022 |
Residual factor for significantly intense reflections | 0.0524 |
Weighted residual factors for significantly intense reflections | 0.1188 |
Weighted residual factors for all reflections included in the refinement | 0.1249 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.276 |
Diffraction radiation probe | neutron |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2104012.html
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