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Information card for entry 1505177
Preview
| Coordinates | 1505177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | theophylline:4-hydroxybenzoic acid cocrystal (1:1) |
|---|---|
| Chemical name | theophylline 4-hydroxybenzoic acid |
| Formula | C14 H14 N4 O5 |
| Calculated formula | C14 H14 N4 O5 |
| SMILES | c1nc2c(C(=O)N(C(=O)N2C)C)[nH]1.c1(ccc(cc1)O)C(=O)O |
| Title of publication | The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State |
| Authors of publication | Childs, Scott L.; Stahly, G. Patrick; Park, Aeri |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 323 |
| a | 7.1201 ± 0.0018 Å |
| b | 7.928 ± 0.002 Å |
| c | 24.763 ± 0.006 Å |
| α | 90° |
| β | 91.66 ± 0.007° |
| γ | 90° |
| Cell volume | 1397.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1505177.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. |
1505177.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505177.cif |
| 45391 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505174, 1505175, 1505176, 1505177, 1505178, 1505179, 1505180, 1505181 via cif-deposit CGI script. |
1505177.cif |
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Users of the data should acknowledge the original authors of the
structural data.