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Information card for entry 7240367
Preview
| Coordinates | 7240367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 I N O |
|---|---|
| Calculated formula | C18 H16 I N O |
| SMILES | Ic1cc2c(C(=O)/C(=C/c3ccc(N(C)C)cc3)C2)cc1 |
| Title of publication | Chalcone single crystals with red emission and photodimerization-triggered hopping behavior: the substituent effect and molecular packing effect |
| Authors of publication | He, Xinrui; Zhao, Jian; Tan, Zeqing; Zhao, Jiaxin; Cheng, Xiao; Zhou, Chuanjian |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 6.8569 ± 0.0003 Å |
| b | 9.5546 ± 0.0006 Å |
| c | 12.4049 ± 0.0006 Å |
| α | 96.102 ± 0.005° |
| β | 104.127 ± 0.004° |
| γ | 93.993 ± 0.005° |
| Cell volume | 779.8 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250996 (current) | 2020-04-22 | cif/ Adding structures of 7240367, 7240368 via cif-deposit CGI script. |
7240367.cif |
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Users of the data should acknowledge the original authors of the
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