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Information card for entry 7229999
Preview
| Coordinates | 7229999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Theophylline:picolinamide |
|---|---|
| Formula | C20 H22 N10 O5 |
| Calculated formula | C20 H22 N10 O5 |
| SMILES | O=C1N(C(=O)c2[nH]cnc2N1C)C.O=C(N)c1ncccc1.O=C1N(c2nc[nH]c2C(=O)N1C)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 | 8.0597 ± 0.0007 Å |
| b | 9.6051 ± 0.0009 Å |
| c | 14.2402 ± 0.0013 Å |
| α | 96.817 ± 0.002° |
| β | 99.412 ± 0.002° |
| γ | 103.672 ± 0.002° |
| Cell volume | 1042.4 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
7229999.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. |
7229999.cif |
| 205343 | 2018-01-18 | cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script. |
7229999.cif |
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Users of the data should acknowledge the original authors of the
structural data.