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Information card for entry 7119359
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| Coordinates | 7119359.cif |
|---|
| Chemical name | Pyrazine; 3,5-dichlorosalicylic acid |
|---|---|
| Formula | C9 H6 Cl2 N O3 |
| Calculated formula | C9 H6 Cl2 N O3 |
| Title of publication | Using structural modularity in cocrystals to engineer properties: elasticity |
| Authors of publication | Subhankar; Saha; Gautam; R.; Desiraju |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 7676 |
| a | 3.777 ± 0.007 Å |
| b | 10.382 ± 0.017 Å |
| c | 13.45 ± 0.02 Å |
| α | 68.43 ± 0.04° |
| β | 85.15 ± 0.06° |
| γ | 80.26 ± 0.06° |
| Cell volume | 483.3 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189984 (current) | 2017-01-06 | cif/ Adding structures of 7119356, 7119357, 7119358, 7119359, 7119360 via cif-deposit CGI script. |
7119359.cif |
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Users of the data should acknowledge the original authors of the
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