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Information card for entry 7230583
Preview
| Coordinates | 7230583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H29 N |
|---|---|
| Calculated formula | C31 H29 N |
| Title of publication | Pressure-induced emission band separation of the hybridized local and charge transfer excited state in a TPE-based crystal. |
| Authors of publication | Liu, Xuedan; Li, Aisen; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 13249 - 13254 |
| a | 9.5324 ± 0.0009 Å |
| b | 14.9752 ± 0.0014 Å |
| c | 16.6507 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2376.9 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 3 |
| 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 | 0.1481 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230583.cif |
| 230925 | 2019-11-17 | cif/ Updating files of 7230583 Original log message: Adding full bibliography for 7230583.cif. |
7230583.cif |
| 207686 | 2018-05-08 | cif/ Adding structures of 7230583 via cif-deposit CGI script. |
7230583.cif |
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Users of the data should acknowledge the original authors of the
structural data.