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Information card for entry 4003281
Preview
| Coordinates | 4003281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-methyl-5-(4-(phenylcarbarylmethyl)phenyl)-3-thienyl)-2-(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene |
|---|---|
| Formula | C35 H25 F6 N O2 S2 |
| Calculated formula | C35 H25 F6 N O2 S2 |
| SMILES | Cc1c(cc(c2ccccc2)s1)C1=C(c2c(C)sc(c2)c2ccc(cc2)COC(=O)Nc2ccccc2)C(F)(F)C(F)(F)C1(F)F |
| Title of publication | Photoinduced Rapid and Explosive Fragmentation of Diarylethene Crystals Having Urethane Bonding |
| Authors of publication | Kitagawa, Daichi; Okuyama, Tomohiro; Tanaka, Rika; Kobatake, Seiya |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 4889 |
| a | 9.246 ± 0.003 Å |
| b | 10.857 ± 0.003 Å |
| c | 60.062 ± 0.016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6029 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1074 |
| Residual factor for significantly intense reflections | 0.0942 |
| Weighted residual factors for significantly intense reflections | 0.2454 |
| Weighted residual factors for all reflections included in the refinement | 0.2616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003281.cif |
| 231486 | 2019-11-22 | cif/ Adding structures of 4003281, 4003282 via cif-deposit CGI script. |
4003281.cif |
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Users of the data should acknowledge the original authors of the
structural data.