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Information card for entry 2241257
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| Coordinates | 2241257.cif |
|---|---|
| Structure factors | 2241257.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{(<i>R</i>)-[1-(4-Bromophenyl)ethyl]iminomethyl}-4-(phenyldiazenyl)phenol |
|---|---|
| Formula | C21 H18 Br N3 O |
| Calculated formula | C21 H18 Br N3 O |
| SMILES | Brc1ccc([C@@H](C)/N=C/c2cc(ccc2O)N=Nc2ccccc2)cc1 |
| Title of publication | Crystal structure of 2-{(<i>R</i>)-[1-(4-bromophenyl)ethyl]iminomethyl}-4-(phenyldiazenyl)phenol, a chiral photochromic Schiff base |
| Authors of publication | Moriwaki, Ryoji; Akitsu, Takashiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o886 - o887 |
| a | 7.271 ± 0.003 Å |
| b | 41.901 ± 0.015 Å |
| c | 5.952 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1813.3 ± 1.2 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241257.cif 2241257.hkl |
| 169847 | 2015-10-29 | cif/ hkl/ Adding structures of 2241257 via cif-deposit CGI script. |
2241257.cif 2241257.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.