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Information card for entry 4513789
Preview
| Coordinates | 4513789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1 theophylline formamide cocrystal Form II |
|---|---|
| Chemical name | 1,3-dimethyl-7H-purine-2,6-dione methanamide complex |
| Formula | C8 H11 N5 O3 |
| Calculated formula | C8 H11 N5 O3 |
| Title of publication | Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals |
| Authors of publication | Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| a | 6.6058 ± 0.0013 Å |
| b | 8.7163 ± 0.0017 Å |
| c | 8.8843 ± 0.0018 Å |
| α | 81.34 ± 0.03° |
| β | 87.63 ± 0.03° |
| γ | 87.47 ± 0.03° |
| Cell volume | 504.9 ± 0.18 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171809 (current) | 2016-01-01 | cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script. |
4513789.cif |
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Users of the data should acknowledge the original authors of the
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