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Information card for entry 4116322
Preview
| Coordinates | 4116322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 8,8,9,9,10,10-hexafluoro-1,2,4,14-tetramethyl-3,15-dithiatetracyclo[10.3.0.0^2,6^.0^7,11^]pentadeca-4,6(7),11(12),13-tetraene |
|---|---|
| Formula | C17 H14 F6 S2 |
| Calculated formula | C17 H14 F6 S2 |
| SMILES | S1[C@@]2([C@]3(SC(=CC3=C3C(=C2C=C1C)C(F)(F)C(F)(F)C3(F)F)C)C)C.S1[C@]2([C@@]3(SC(=CC3=C3C(=C2C=C1C)C(F)(F)C(F)(F)C3(F)F)C)C)C |
| Title of publication | Photochromism of 1,2-Bis(2,5-dimethyl-3-thienyl)perfluoro- cyclopentene in a Single Crystalline Phase |
| Authors of publication | Seiya Kobatake; Taro Yamada; Kingo Uchida; Nobuo Kato; Masahiro Irie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 2380 - 2386 |
| a | 6.3533 ± 0.0015 Å |
| b | 24.75 ± 0.006 Å |
| c | 11.46 ± 0.003 Å |
| α | 90° |
| β | 104.891 ± 0.004° |
| γ | 90° |
| Cell volume | 1741.5 ± 0.7 Å3 |
| Cell temperature | 304 ± 2 K |
| Ambient diffraction temperature | 304 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1811 |
| Residual factor for significantly intense reflections | 0.084 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4116322.cif |
| 211399 | 2018-10-12 | cif/ Correcting the _chemical_name_systematic data item value in entries 2200162, 4103214, 4116106, 4116264, 4116266, 4116322, 4116537, 4500342, 7110430, 7150522 by replacing the '<', '>' symbols with the '^' symbol. This is the preferred way of denoting superscript symbols in CIF files. |
4116322.cif |
| 178934 | 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 4/11/63. |
4116322.cif |
| 70934 | 2013-01-12 | cif/ Adding structures of 4116322 via cif-deposit CGI script. |
4116322.cif |
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Users of the data should acknowledge the original authors of the
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