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Information card for entry 1529076
Preview
| Coordinates | 1529076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 F6 N2 O2 S2 |
|---|---|
| Calculated formula | C27 H20 F6 N2 O2 S2 |
| SMILES | Cc1c(C2=C(c3c(C)sc(c4ccc(cc4)OC)n3)C(C(C2(F)F)(F)F)(F)F)nc(c2ccc(cc2)OC)s1 |
| Title of publication | Light-driven bending of diarylethene mixed crystals |
| Authors of publication | Ohshima, Satoko; Morimoto, Masakazu; Irie, Masahiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5746 |
| a | 15.141 ± 0.004 Å |
| b | 18.267 ± 0.005 Å |
| c | 19.761 ± 0.005 Å |
| α | 72.453 ± 0.005° |
| β | 86.674 ± 0.006° |
| γ | 77.582 ± 0.006° |
| Cell volume | 5089 ± 2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.077 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529076.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529076.cif |
| 170924 | 2015-12-09 | cif/ Updating files of 1529075, 1529076 Original log message: Adding full bibliography for 1529075--1529076.cif. |
1529076.cif |
| 152058 | 2015-07-15 | cif/ Adding structures of 1529075, 1529076 via cif-deposit CGI script. |
1529076.cif |
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Users of the data should acknowledge the original authors of the
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