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Information card for entry 7229994
Preview
| Coordinates | 7229994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Theophylline:4chloro3nitrobenzoic acid |
|---|---|
| Formula | C14 H12 Cl N5 O6 |
| Calculated formula | C14 H12 Cl N5 O6 |
| SMILES | Clc1c(N(=O)=O)cc(C(=O)O)cc1.O=C1N(C)C(=O)N(c2nc[nH]c12)C |
| Title of publication | Tuning mechanical behaviour by controlling the structure of a series of theophylline co-crystals |
| Authors of publication | Kakkar, Shubhangi; Bhattacharya, Biswajit; Reddy, C. Malla; Ghosh, Soumyajit |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 8 |
| Pages of publication | 1101 |
| a | 7.0637 ± 0.0004 Å |
| b | 15.147 ± 0.0008 Å |
| c | 15.4381 ± 0.0008 Å |
| α | 69.624 ± 0.001° |
| β | 81.819 ± 0.001° |
| γ | 86.324 ± 0.001° |
| Cell volume | 1532.48 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229994.cif |
| 228941 | 2019-11-17 | cif/ Updating files of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 Original log message: Adding full bibliography for 7229994--7229999.cif. |
7229994.cif |
| 205343 | 2018-01-18 | cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script. |
7229994.cif |
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Users of the data should acknowledge the original authors of the
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