Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019390
Preview
| Coordinates | 2019390.cif |
|---|---|
| Structure factors | 2019390.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium chloride monohydrate |
|---|---|
| Formula | C7 H11 Br N4 O3 |
| Calculated formula | C7 H11 Br N4 O3 |
| 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 | 14.012 ± 0.0005 Å |
| b | 6.6151 ± 0.0003 Å |
| c | 11.5297 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1068.7 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181863 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/93. |
2019390.cif 2019390.hkl |
| 180861 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/93. |
2019390.cif 2019390.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019390.cif 2019390.hkl |
| 104748 | 2014-03-11 | cif/ hkl/ Adding structures of 2019388, 2019389, 2019390, 2019391 via cif-deposit CGI script. |
2019390.cif 2019390.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.