Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003282
Preview
| Coordinates | 4003282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-methyl-5-(4-(benzylcarbarylmethyl)phenyl)-3-thienyl)-2-(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene |
|---|---|
| Formula | C36 H27 F6 N O2 S2 |
| Calculated formula | C36 H27 F6 N O2 S2 |
| SMILES | s1c(C)c(cc1c1ccccc1)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)c1ccc(cc1)COC(=O)NCc1ccccc1)C |
| 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 | 32.197 ± 0.019 Å |
| b | 9.269 ± 0.005 Å |
| c | 10.859 ± 0.006 Å |
| α | 90° |
| β | 98.61 ± 0.05° |
| γ | 90° |
| Cell volume | 3204 ± 3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1843 |
| Weighted residual factors for all reflections included in the refinement | 0.1901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4003282.cif |
| 231486 | 2019-11-22 | cif/ Adding structures of 4003281, 4003282 via cif-deposit CGI script. |
4003282.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.