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Information card for entry 7205200
Preview
| Coordinates | 7205200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3631-86-02 (205289) |
|---|---|
| Formula | C25 H28 N8 O7.2 |
| Calculated formula | C25 H28 N8 O7.2 |
| Title of publication | Cocrystals of nutraceutical p-coumaric acid with caffeine and theophylline: polymorphism and solid-state stability explored in detail using their crystal graphs |
| Authors of publication | Schultheiss, Nate; Roe, Melanie; Boerrigter, Stephan X. M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 611 |
| a | 8.1475 ± 0.0007 Å |
| b | 11.2176 ± 0.0009 Å |
| c | 14.8517 ± 0.0013 Å |
| α | 75.956 ± 0.002° |
| β | 84.712 ± 0.002° |
| γ | 73.34 ± 0.002° |
| Cell volume | 1261.16 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7205200.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205200.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205200.cif |
| 31982 | 2012-01-03 | cif/ Removing the last asteriscs from author names, and adding _chemical_name_systematic tags to two entries where the substance name was attached to the author name loop, yielding a very strange co-author name :). |
7205200.cif |
| 14571 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205199, 7205200 via cif-deposit CGI script. |
7205200.cif |
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