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Information card for entry 8102142
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| Coordinates | 8102142.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(4- trifluoromethyl)methyleneimino]-1H-pyrazole-3-carbonitrile |
|---|---|
| Formula | C19 H8 Cl2 F6 N4 |
| Calculated formula | C19 H8 Cl2 F6 N4 |
| SMILES | Clc1c(n2nc(cc2/N=C/c2ccc(C(F)(F)F)cc2)C#N)c(Cl)cc(c1)C(F)(F)F |
| Title of publication | Crystal structure of 1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5- ((4-trifluoromethyl)methyleneimino)-1H-pyrazole-3-carbonitrile, C~19~H~8~Cl~2~F~6~N~4~ |
| Authors of publication | Zhang, Xing-Guo; Chen, Mu-Wang; Hu, Mao-Lin; Zhong, Ping |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 257 - 258 |
| a | 6.8064 ± 0.0007 Å |
| b | 11.5989 ± 0.0012 Å |
| c | 13.4207 ± 0.0014 Å |
| α | 72.683 ± 0.002° |
| β | 84.523 ± 0.002° |
| γ | 83.237 ± 0.002° |
| Cell volume | 1002.42 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for significantly intense reflections | 0.2054 |
| Weighted residual factors for all reflections included in the refinement | 0.2171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102142.cif |
| 176728 | 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 8. |
8102142.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102142.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102142.cif |
| 12881 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102142 via cif-deposit CGI script. |
8102142.cif |
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