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Information card for entry 7128195
Preview
| Coordinates | 7128195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H8 Br1.25 N0.75 O3.5 |
|---|---|
| Calculated formula | C13 H8 Br1.25 N0.75 O3.5 |
| Title of publication | Comment on "Trimorphs of 4-bromophenyl 4-bromobenzoate. Elastic, brittle, plastic" by S. Saha and G. R. Desiraju, <i>Chem. Commun.</i>, 2018, <b>54</b>, 6348. |
| Authors of publication | Whittaker, Jacob J.; Brock, Aidan J.; Grosjean, Arnaud; Pfrunder, Michael C.; McMurtrie, John C.; Clegg, Jack K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 40 |
| Pages of publication | 4974 - 4975 |
| a | 3.8549 ± 0.0009 Å |
| b | 11.732 ± 0.002 Å |
| c | 27.48 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1242.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265884 (current) | 2021-06-05 | cif/ Updating files of 7128195 Original log message: Adding full bibliography for 7128195.cif. |
7128195.cif |
| 264324 | 2021-04-20 | cif/ Adding structures of 7128195 via cif-deposit CGI script. |
7128195.cif |
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Users of the data should acknowledge the original authors of the
structural data.