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Information card for entry 4513790
Preview
Coordinates | 4513790.cif |
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Original paper (by DOI) | HTML |
Common name | 1:1 theophylline N-methylformamide cocrystal |
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Chemical name | 1,3-dimethyl-7H-purine-2,6-dione N-methylformamide complex |
Formula | C9 H13 N5 O3 |
Calculated formula | C9 H13 N5 O3 |
SMILES | C1(=O)N(C(=O)N(c2c1[nH]cn2)C)C.O=CNC |
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 | 6.6316 ± 0.0003 Å |
b | 8.7905 ± 0.0004 Å |
c | 9.5955 ± 0.0004 Å |
α | 92.441 ± 0.002° |
β | 92.929 ± 0.002° |
γ | 90.609 ± 0.002° |
Cell volume | 558.09 ± 0.04 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 | 0.1504 |
Residual factor for significantly intense reflections | 0.1168 |
Weighted residual factors for significantly intense reflections | 0.2978 |
Weighted residual factors for all reflections included in the refinement | 0.3293 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
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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171809 (current) | 2016-01-01 | cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script. |
4513790.cif |
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Users of the data should acknowledge the original authors of the
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