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Information card for entry 1505185
Preview
| Coordinates | 1505185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2 |
|---|---|
| Chemical name | theophylline-citric acid-water 1/1/1 |
| Formula | C13 H18 N4 O10 |
| Calculated formula | C13 H18 N4 O10 |
| SMILES | O=C1N(C(=O)c2[nH]cnc2N1C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O.O |
| Title of publication | Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding |
| Authors of publication | Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 347 |
| a | 17.9217 ± 0.0002 Å |
| b | 6.1766 ± 0.0001 Å |
| c | 15.3751 ± 0.0003 Å |
| α | 90° |
| β | 105.212 ± 0.001° |
| γ | 90° |
| Cell volume | 1642.32 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505185.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505185.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505185.cif |
| 45395 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505185, 1505186 via cif-deposit CGI script. |
1505185.cif |
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Users of the data should acknowledge the original authors of the
structural data.