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Information card for entry 7232926
Preview
| Coordinates | 7232926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H22 Br2 N2 O6 |
|---|---|
| Calculated formula | C39 H22 Br2 N2 O6 |
| Title of publication | Unravelling substitution effects on charge transfer characteristics in cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid |
| Authors of publication | Mandal, Arkalekha; Rissanen, Kari; Mal, Prasenjit |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 29 |
| Pages of publication | 4401 |
| a | 8.6941 ± 0.0002 Å |
| b | 10.2148 ± 0.0003 Å |
| c | 17.2379 ± 0.0004 Å |
| α | 99.498 ± 0.002° |
| β | 90.396 ± 0.002° |
| γ | 97.114 ± 0.002° |
| Cell volume | 1497.68 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223469 (current) | 2019-11-07 | cif/ Updating files of 7232924, 7232925, 7232926 Original log message: Adding full bibliography for 7232924--7232926.cif. |
7232926.cif |
| 216434 | 2019-06-21 | cif/ Adding structures of 7232924, 7232925, 7232926 via cif-deposit CGI script. |
7232926.cif |
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Users of the data should acknowledge the original authors of the
structural data.