Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229654
Preview
| Coordinates | 2229654.cif |
|---|---|
| Structure factors | 2229654.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5- hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile |
|---|---|
| Formula | C23 H14 F8 N2 S |
| Calculated formula | C23 H14 F8 N2 S |
| SMILES | s1c(c2cc(F)cc(F)c2)cc(c1C)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(n(c(c1)C#N)C)C |
| Title of publication | 4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile |
| Authors of publication | Liu, Gang; Wang, Xiao-mei; Fan, Cong-bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o939 |
| a | 11.873 ± 0.002 Å |
| b | 12.063 ± 0.002 Å |
| c | 16.208 ± 0.003 Å |
| α | 90° |
| β | 109.225 ± 0.003° |
| γ | 90° |
| Cell volume | 2191.9 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1132 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229654.cif 2229654.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229654.cif 2229654.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229654.cif 2229654.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229654.cif 2229654.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229654.cif 2229654.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229654.cif 2229654.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229654.cif 2229654.hkl |
| 19117 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229654 via cif-deposit CGI script. |
2229654.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.