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Information card for entry 7229998
Preview
Coordinates | 7229998.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Theophylline:4-fluoro-3-nitrobenzoic acid |
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Formula | C14 H12 F N5 O6 |
Calculated formula | C14 H12 F N5 O6 |
SMILES | Fc1ccc(cc1N(=O)=O)C(=O)O.O=C1N(C)C(=O)c2[nH]cnc2N1C |
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 | 7.203 ± 0.004 Å |
b | 14.913 ± 0.009 Å |
c | 16.014 ± 0.01 Å |
α | 63.098 ± 0.01° |
β | 86.349 ± 0.012° |
γ | 84.677 ± 0.012° |
Cell volume | 1527 ± 1.6 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 | 0.2024 |
Residual factor for significantly intense reflections | 0.1225 |
Weighted residual factors for significantly intense reflections | 0.2934 |
Weighted residual factors for all reflections included in the refinement | 0.3556 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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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. |
7229998.cif |
205343 | 2018-01-18 | cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script. |
7229998.cif |
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Users of the data should acknowledge the original authors of the
structural data.