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Information card for entry 1508960
Preview
| Coordinates | 1508960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(2,4-Dimethyl-5-thiazolyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene |
|---|---|
| Formula | C17 H13 F6 N3 S |
| Calculated formula | C17 H13 F6 N3 S |
| SMILES | C1(=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)nc(C)s1)c1cc(C#N)n(c1C)C |
| Title of publication | Photochromism of asymmetrical diarylethenes with a pyrrole unit: effects of aromatic stabilization energies of aryl rings. |
| Authors of publication | Liu, Gang; Pu, Shouzhi; Wang, Renjie |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 980 - 983 |
| a | 15.8095 ± 0.0018 Å |
| b | 13.1111 ± 0.0015 Å |
| c | 8.6534 ± 0.001 Å |
| α | 90° |
| β | 98.017 ± 0.001° |
| γ | 90° |
| Cell volume | 1776.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0898 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.2074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.356 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508960.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508960.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508960.cif |
| 75516 | 2013-03-10 | cif/ Adding structures of 1508960 via cif-deposit CGI script. |
1508960.cif |
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Users of the data should acknowledge the original authors of the
structural data.