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Information card for entry 4516339
Preview
| Coordinates | 4516339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H24 N4 O2 |
|---|---|
| Calculated formula | C38 H24 N4 O2 |
| Title of publication | Understanding Charge-Transfer Interaction Mode in Cocrystals and Solvates of 1-Phenyl-3-(pyren-1-yl) Prop-2-en-1-one and TCNQ |
| Authors of publication | Sun, Hao; Wang, Mingliang; Wei, Xiang; Zhang, Ruimin; Wang, Shengzhi; Khan, Arshad; Usman, Rabia; Feng, Qi; Du, Man; Yu, Fangfang; Zhang, Wei; Xu, Chunxiang |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 4032 |
| a | 11.176 ± 0.002 Å |
| b | 11.394 ± 0.002 Å |
| c | 13.466 ± 0.003 Å |
| α | 72.83 ± 0.03° |
| β | 78.68 ± 0.03° |
| γ | 69.39 ± 0.03° |
| Cell volume | 1525.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.212 |
| Residual factor for significantly intense reflections | 0.0955 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516339.cif |
| 231265 | 2019-11-22 | cif/ Adding structures of 4516339 via cif-deposit CGI script. |
4516339.cif |
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Users of the data should acknowledge the original authors of the
structural data.