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Information card for entry 2105130
Preview
| Coordinates | 2105130.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C17.12 H19.35 N O |
|---|---|
| Calculated formula | C17.117 H19.351 N O |
| SMILES | Oc1ccccc1/C=N/c1ccc(cc1)C(C)(C)C |
| Title of publication | Relation between photochromic properties and molecular structures in salicylideneaniline crystals |
| Authors of publication | Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | 297 - 304 |
| a | 14.3711 ± 0.0008 Å |
| b | 6.4227 ± 0.0004 Å |
| c | 17.9938 ± 0.0009 Å |
| α | 90° |
| β | 116.819 ± 0.004° |
| γ | 90° |
| Cell volume | 1482.2 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.