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Information card for entry 4516907
Preview
| Coordinates | 4516907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 Cl N3 O4 S |
|---|---|
| Calculated formula | C10 H8 Cl N3 O4 S |
| SMILES | Clc1cc(N(=O)=O)ccc1C(=O)[O-].s1cc[nH+]c1N |
| Title of publication | Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds. |
| Authors of publication | Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 7146 - 7162 |
| a | 7.0003 ± 0.0011 Å |
| b | 8.2219 ± 0.0019 Å |
| c | 10.5516 ± 0.0017 Å |
| α | 85.243 ± 0.003° |
| β | 78.471 ± 0.002° |
| γ | 79.703 ± 0.002° |
| Cell volume | 584.77 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.263 |
| Diffraction radiation wavelength | 0.71073 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. |
4516907.cif |
| 239626 | 2019-11-24 | cif/ Adding structures of 4516904, 4516905, 4516906, 4516907, 4516908, 4516909, 4516910, 4516911 via cif-deposit CGI script. |
4516907.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.