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Information card for entry 4511898
Preview
| Coordinates | 4511898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | theopylline 2,6-dihydroxybenzoic acid salt monohydrate |
|---|---|
| Formula | C14 H16 N4 O7 |
| Calculated formula | C14 H16 N4 O7 |
| SMILES | O=C1N(C)C(=O)N(C)c2[nH+]c[nH]c12.[O-]C(=O)c1c(O)cccc1O.O |
| Title of publication | Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids: Cocrystal Screening via Solution-Mediated Phase Transformation |
| Authors of publication | Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 5318 |
| a | 14.6593 ± 0.0019 Å |
| b | 6.5583 ± 0.0008 Å |
| c | 15.727 ± 0.002 Å |
| α | 90° |
| β | 94.043 ± 0.001° |
| γ | 90° |
| Cell volume | 1508.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179665 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511898.cif |
| 124644 | 2014-10-06 | cif/ Updating files of 4511895, 4511896, 4511897, 4511898, 4511899, 4511900 Original log message: Adding full bibliography for 4511895--4511900.cif. |
4511898.cif |
| 122645 | 2014-08-31 | cif/ Adding structures of 4511895, 4511896, 4511897, 4511898, 4511899, 4511900 via cif-deposit CGI script. |
4511898.cif |
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Users of the data should acknowledge the original authors of the
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