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Information card for entry 4116535
Preview
| Coordinates | 4116535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,2-bis(2-methyl-6-nitro-1-benzothiophen-3-yl)perfluorocyclopentene (2a-b) |
|---|---|
| Chemical name | 3-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitrobenzo[b]thiophen-3- yl)cyclopent-1-enyl)-2-methyl-6-nitrobenzo[b]thiophene |
| Formula | C26 H18 F6 N2 O5 S2 |
| Calculated formula | C26 H18 F6 N2 O5 S2 |
| SMILES | s1c(c(c2c1cc(cc2)N(=O)=O)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc2c1ccc(c2)N(=O)=O)C)C.O=C(C)C |
| Title of publication | Photochromism of 1,2-Bis(2-methyl-6-nitro-1-benzothiophen-3-yl)perfluorocyclopentene in a Single-Crystalline Phase: Dichroism of the Closed-Ring Form Isomer |
| Authors of publication | Seiya Kobatake; Motoki Yamada; Taro Yamada; Masahiro Irie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 8450 - 8456 |
| a | 11.3537 ± 0.0014 Å |
| b | 15.0288 ± 0.0018 Å |
| c | 15.6424 ± 0.0018 Å |
| α | 90° |
| β | 104.358 ± 0.002° |
| γ | 90° |
| Cell volume | 2585.7 ± 0.5 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.2403 |
| Weighted residual factors for all reflections included in the refinement | 0.2498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116535.cif |
| 178936 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65. |
4116535.cif |
| 72660 | 2013-01-25 | cif/ Adding structures of 4116535 via cif-deposit CGI script. |
4116535.cif |
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Users of the data should acknowledge the original authors of the
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