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Information card for entry 7229997
Preview
Coordinates | 7229997.cif |
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Original paper (by DOI) | HTML |
Common name | Theophylline:4hydroxy-benzamide |
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Formula | C14 H15 N5 O4 |
Calculated formula | C14 H15 N5 O4 |
SMILES | O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C(N)c1ccc(O)cc1 |
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 | 8.0218 ± 0.0009 Å |
b | 14.3076 ± 0.0015 Å |
c | 25.258 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2898.9 ± 0.6 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0598 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.0902 |
Weighted residual factors for all reflections included in the refinement | 0.0991 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
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. |
7229997.cif |
205343 | 2018-01-18 | cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script. |
7229997.cif |
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Users of the data should acknowledge the original authors of the
structural data.