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Information card for entry 7216727
Preview
| Coordinates | 7216727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 N2 O4 S |
|---|---|
| Calculated formula | C13 H10 N2 O4 S |
| SMILES | S(c1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Efficient solvent-controlled crystallization of pure polymorphs of 1-nitro-4-(4-nitrophenylmethylthio)benzene |
| Authors of publication | Wan, Chong-Qing; Li, Ai-Min; Al-Thabaiti, Shaeel A.; El-Mosslamy, El-Sayed H.; Mak, Thomas C. W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 38 |
| Pages of publication | 8960 |
| a | 24.4212 ± 0.0006 Å |
| b | 8.3161 ± 0.0002 Å |
| c | 13.2973 ± 0.0004 Å |
| α | 90° |
| β | 92.341 ± 0.002° |
| γ | 90° |
| Cell volume | 2698.28 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7216727.cif |
| 180498 | 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 7/21/67. |
7216727.cif |
| 124671 | 2014-10-06 | cif/ Updating files of 7216727, 7216728, 7216729, 7216730, 7216731 Original log message: Adding full bibliography for 7216727--7216731.cif. |
7216727.cif |
| 117978 | 2014-06-23 | cif/ Adding structures of 7216727, 7216728, 7216729, 7216730, 7216731 via cif-deposit CGI script. |
7216727.cif |
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Users of the data should acknowledge the original authors of the
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