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Information card for entry 4116537
Preview
| Coordinates | 4116537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (2b) |
|---|---|
| Chemical name | 3,3,4,4,5,5-hexafluoro-15,16-dimethyl-11,20-dinitro-14,17-dithiahexacyclo[14.7.0.0^2,6^.0^7,15^.0^8,13^.0^18,23^]tricosa-1(2),6(7),8(9),10,12,18(19),20,22-octaene |
| Formula | C23 H12 F6 N2 O4 S2 |
| Calculated formula | C23 H12 F6 N2 O4 S2 |
| SMILES | S1[C@@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@]2(Sc2c3ccc(c2)N(=O)=O)C)c2c1cc(cc2)N(=O)=O)C.S1[C@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@@]2(Sc2c3ccc(c2)N(=O)=O)C)c2c1cc(cc2)N(=O)=O)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 | 11.597 ± 0.0009 Å |
| b | 13.085 ± 0.0011 Å |
| c | 14.2697 ± 0.0011 Å |
| α | 83.585 ± 0.001° |
| β | 80.643 ± 0.001° |
| γ | 87.451 ± 0.001° |
| Cell volume | 2122.4 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
4116537.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. |
4116537.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. |
4116537.cif |
| 72662 | 2013-01-25 | cif/ Adding structures of 4116537 via cif-deposit CGI script. |
4116537.cif |
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Users of the data should acknowledge the original authors of the
structural data.