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Information card for entry 7120656
Preview
| Coordinates | 7120656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Br N O |
|---|---|
| Calculated formula | C14 H12 Br N O |
| SMILES | Oc1ccc(cc1/C=N/Cc1ccccc1)Br |
| Title of publication | Single-crystal UV-Vis spectroscopic examination of a striking odd-even effect on structure and chromic behaviour of salicylidene alkylamines |
| Authors of publication | Houjou, Hirohiko; Ikedo, Hana; Yoshikawa, Isao |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 14.1 ± 0.011 Å |
| b | 5.993 ± 0.004 Å |
| c | 29.53 ± 0.02 Å |
| α | 90° |
| β | 102.576 ± 0.007° |
| γ | 90° |
| Cell volume | 2435 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200909 (current) | 2017-09-15 | cif/ Adding structures of 7120655, 7120656, 7120657, 7120658, 7120659, 7120660, 7120661 via cif-deposit CGI script. |
7120656.cif |
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Users of the data should acknowledge the original authors of the
structural data.