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Information card for entry 2022477
Preview
| Coordinates | 2022477.cif |
|---|---|
| Structure factors | 2022477.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol |
|---|---|
| Formula | C21 H26 Br N O |
| Calculated formula | C21 H26 Br N O |
| Title of publication | Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour |
| Authors of publication | Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| Pages of publication | 659 - 667 |
| a | 17.9642 ± 0.0004 Å |
| b | 10.5593 ± 0.0002 Å |
| c | 10.3153 ± 0.0002 Å |
| α | 90° |
| β | 92.535 ± 0.002° |
| γ | 90° |
| Cell volume | 1954.79 ± 0.07 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269400 (current) | 2021-09-30 | cif/ hkl/ Adding structures of 2022468, 2022469, 2022470, 2022471, 2022472, 2022473, 2022474, 2022475, 2022476, 2022477, 2022478, 2022479, 2022480, 2022481 via cif-deposit CGI script. |
2022477.cif 2022477.hkl |
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Users of the data should acknowledge the original authors of the
structural data.