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Information card for entry 4125739
Preview
| Coordinates | 4125739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H58 Cl2 N2 O6 |
|---|---|
| Calculated formula | C57 H58 Cl2 N2 O6 |
| Title of publication | Snapshotting the Excited-State Planarization of Chemically Locked N,N'-Disubstituted Dihydrodibenzo[a,c]phenazines. |
| Authors of publication | Chen, Wei; Chen, Chi-Lin; Zhang, Zhiyun; Chen, Yi-An; Chao, Wei-Chih; Su, Jianhua; Tian, He; Chou, Pi-Tai |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 4 |
| Pages of publication | 1636 - 1644 |
| a | 9.4122 ± 0.0003 Å |
| b | 10.5185 ± 0.0003 Å |
| c | 24.5962 ± 0.0007 Å |
| α | 97.5528 ± 0.0009° |
| β | 90.645 ± 0.001° |
| γ | 102.097 ± 0.001° |
| Cell volume | 2358.46 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125739.cif |
| 193118 | 2017-03-04 | cif/ Adding structures of 4125739 via cif-deposit CGI script. |
4125739.cif |
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Users of the data should acknowledge the original authors of the
structural data.