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Information card for entry 7210895
Preview
| Coordinates | 7210895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 N3 O8 |
|---|---|
| Calculated formula | C13 H9 N3 O8 |
| SMILES | O=C(O)c1ccc[nH+]c1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Structure and dynamics studies of the short strong hydrogen bond in the 3,5-dinitrobenzoic acid–nicotinic acid molecular complex |
| Authors of publication | Ford, Samantha J.; McIntyre, Garry J.; Johnson, Mark R.; Evans, Ivana Radosavljević |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 37 |
| Pages of publication | 7576 |
| a | 14.061 ± 0.006 Å |
| b | 5.039 ± 0.002 Å |
| c | 19.598 ± 0.008 Å |
| α | 90° |
| β | 102.641 ± 0.008° |
| γ | 90° |
| Cell volume | 1354.9 ± 1 Å3 |
| Cell temperature | 30 K |
| Ambient diffraction temperature | 30 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1958 |
| Residual factor for significantly intense reflections | 0.0877 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | thermalneutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210895.cif |
| 180439 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/08. |
7210895.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7210895.cif |
| 90144 | 2013-11-17 | cif/ Adding structures of 7210895, 7210896 via cif-deposit CGI script. |
7210895.cif |
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Users of the data should acknowledge the original authors of the
structural data.