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Information card for entry 2019391
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Coordinates | 2019391.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium bromide monohydrate |
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Formula | C7 H9 Cl N4 O2 |
Calculated formula | C7 H9 Cl N4 O2 |
SMILES | [Cl-].O=C1N(C(=O)N(c2[nH+]c[nH]c12)C)C |
Title of publication | Four salt phases of theophylline |
Authors of publication | Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 2 |
Pages of publication | 220 - 224 |
a | 32.081 ± 0.003 Å |
b | 4.5028 ± 0.0003 Å |
c | 12.8256 ± 0.001 Å |
α | 90° |
β | 103.524 ± 0.009° |
γ | 90° |
Cell volume | 1801.3 ± 0.3 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0508 |
Residual factor for significantly intense reflections | 0.0475 |
Weighted residual factors for significantly intense reflections | 0.126 |
Weighted residual factors for all reflections included in the refinement | 0.1297 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2019391.html
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