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Information card for entry 7229995
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| Coordinates | 7229995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Theophylline:3,4 dichlorobenzoic acid |
|---|---|
| Formula | C21 H16 Cl4 N4 O6 |
| Calculated formula | C21 H16 Cl4 N4 O6 |
| SMILES | Clc1ccc(C(=O)O)cc1Cl.Clc1ccc(C(=O)O)cc1Cl.[nH]1cnc2N(C(=O)N(C(=O)c12)C)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 | 10.191 ± 0.003 Å |
| b | 10.459 ± 0.003 Å |
| c | 12.777 ± 0.003 Å |
| α | 98.98 ± 0.005° |
| β | 108.898 ± 0.005° |
| γ | 108.434 ± 0.005° |
| Cell volume | 1170.6 ± 0.6 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228941 (current) | 2019-11-17 | cif/ Updating files of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 Original log message: Adding full bibliography for 7229994--7229999.cif. |
7229995.cif |
| 205343 | 2018-01-18 | cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script. |
7229995.cif |
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Users of the data should acknowledge the original authors of the
structural data.