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Information card for entry 4510611
Preview
| Coordinates | 4510611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,5-dinitrobenzoic acid |
|---|---|
| Formula | C7 H4 N2 O6 |
| Calculated formula | C7 H4 N2 O6 |
| SMILES | O=N(=O)c1cc(N(=O)=O)cc(C(=O)O)c1 |
| Title of publication | Tuning Proton Disorder in 3,5-Dinitrobenzoic Acid Dimers: the Effect of Local Environment |
| Authors of publication | Jones, Andrew O. F.; Blagden, Nicholas; McIntyre, Garry J.; Parkin, Andrew; Seaton, Colin C.; Thomas, Lynne H.; Wilson, Chick C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 497 |
| a | 9.7845 ± 0.0015 Å |
| b | 8.9435 ± 0.0013 Å |
| c | 9.45 ± 0.0012 Å |
| α | 90° |
| β | 97.577 ± 0.005° |
| γ | 90° |
| Cell volume | 819.7 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510611.cif |
| 179653 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06. |
4510611.cif |
| 113086 | 2014-05-08 | cif/ Adding structures of 4510611 via cif-deposit CGI script. |
4510611.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.