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Information card for entry 4002858
Preview
| Coordinates | 4002858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | '1,2-Bis(2-methyl-5-(4-octyloxyphenyl)-3-thienyl)perfluorocyclopentene' |
|---|---|
| Formula | C43 H50 F6 O2 S2 |
| Calculated formula | C43 H50 F6 O2 S2 |
| Title of publication | Mechanical Behavior of Molecular Crystals Induced by Combination of Photochromic Reaction and Reversible Single-Crystal-to-Single-Crystal Phase Transition |
| Authors of publication | Kitagawa, Daichi; Kawasaki, Kaito; Tanaka, Rika; Kobatake, Seiya |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2017 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 7524 |
| a | 6.193 ± 0.005 Å |
| b | 17.569 ± 0.014 Å |
| c | 19.605 ± 0.015 Å |
| α | 107.797 ± 0.005° |
| β | 90.469 ± 0.011° |
| γ | 100.043 ± 0.01° |
| Cell volume | 1996 ± 3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1859 |
| Weighted residual factors for all reflections included in the refinement | 0.2223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201600 (current) | 2017-10-04 | cif/ Adding structures of 4002858 via cif-deposit CGI script. |
4002858.cif |
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Users of the data should acknowledge the original authors of the
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