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Information card for entry 7228079
Preview
| Coordinates | 7228079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 N2 |
|---|---|
| Calculated formula | C12 H10 N2 |
| SMILES | n1cccc(c1)/C=C/c1ccncc1 |
| Title of publication | Regiospecific [2+2] photocycloadditions of an unsymmetrical olefin in the solid state based on metal-mediated assemblies |
| Authors of publication | Chen, Jing-Min; Hou, Yi-Xuan; Zhou, Qian-Kun; Zhang, Hao; Liu, Dong |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 7.3773 ± 0.0015 Å |
| b | 5.741 ± 0.0011 Å |
| c | 12.67 ± 0.004 Å |
| α | 90° |
| β | 115.92 ± 0.02° |
| γ | 90° |
| Cell volume | 482.6 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195439 (current) | 2017-04-14 | cif/ Adding structures of 7228076, 7228077, 7228078, 7228079, 7228080 via cif-deposit CGI script. |
7228079.cif |
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Users of the data should acknowledge the original authors of the
structural data.