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Information card for entry 8102218
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Coordinates | 8102218.cif |
---|---|
External links | ChemSpider |
Chemical name | 1-(2,6-dichloro-4-trifluoromethyl-phenyl)-5-((naphthalen-1-ylmethylene)- amino)-1H-pyrazole-3-carbonitrile |
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Formula | C22 H11 Cl2 F3 N4 |
Calculated formula | C22 H11 Cl2 F3 N4 |
SMILES | Clc1c(n2nc(cc2/N=C/c2c3ccccc3ccc2)C#N)c(Cl)cc(C(F)(F)F)c1 |
Title of publication | Crystal structure of 1-(2,6-dichloro-4-trifluoromethylphenyl)-5-((naphthalen-1- ylmethylene)-amino)-1H-pyrazole-3-carbonitrile, C~22~H~11~Cl~2~F~3~N~4~ |
Authors of publication | Yan, Xi-Yuan; Zhao, Yun; Chen, Mu-Wang |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2007 |
Journal volume | 222 |
Journal issue | 4 |
Pages of publication | 421 - 422 |
a | 9.433 ± 0.003 Å |
b | 22.15 ± 0.008 Å |
c | 10.728 ± 0.004 Å |
α | 90° |
β | 111.643 ± 0.007° |
γ | 90° |
Cell volume | 2083.5 ± 1.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1283 |
Residual factor for significantly intense reflections | 0.1122 |
Weighted residual factors for significantly intense reflections | 0.367 |
Weighted residual factors for all reflections included in the refinement | 0.3854 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/8102218.html
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