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Information card for entry 7228447
Preview
| Coordinates | 7228447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | MC_U co-crystal |
|---|---|
| Chemical name | m-cresol_urea |
| Formula | C8 H12 N2 O2 |
| Calculated formula | C8 H12 N2 O2 |
| SMILES | O=C(N)N.Oc1cc(ccc1)C |
| Title of publication | Molecular recognition and self-assembly mechanism of cocrystallization process |
| Authors of publication | Wang, Na; Hao, Hongxun; Lu, Haijiao; Xu, Ruilin |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 11.2502 ± 0.0005 Å |
| b | 7.188 ± 0.0004 Å |
| c | 21.7868 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1761.82 ± 0.17 Å3 |
| Cell temperature | 122.7 ± 0.3 K |
| Ambient diffraction temperature | 122.7 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197672 (current) | 2017-06-09 | cif/ Adding structures of 7228447 via cif-deposit CGI script. |
7228447.cif |
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