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Information card for entry 2205841
Preview
Coordinates | 2205841.cif |
---|---|
Structure factors | 2205841.hkl |
Original IUCr paper | HTML |
Chemical name | N,N'-bis{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5- yl}-1,4-benzenediamide bis(dimethylformamide) solvate |
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Formula | C36 H26 Cl4 F6 N10 O4 |
Calculated formula | C36 H26 Cl4 F6 N10 O4 |
SMILES | N#Cc1nn(c(c1)NC(=O)c1ccc(cc1)C(=O)Nc1cc(nn1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F.O=CN(C)C.O=CN(C)C |
Title of publication | <i>N</i>,<i>N</i>'-Bis{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-1,4-benzenediamide dimethylformamide disolvate<i></i> |
Authors of publication | Chen, Di-Mei; Zhong, Ping; Yang, Zhi-Ping; Hu, Mao-Lin |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 5 |
Pages of publication | o1362 - o1363 |
a | 7.7657 ± 0.0019 Å |
b | 27.655 ± 0.006 Å |
c | 9.902 ± 0.002 Å |
α | 90° |
β | 102.526 ± 0.004° |
γ | 90° |
Cell volume | 2075.9 ± 0.8 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
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 | 0.145 |
Residual factor for significantly intense reflections | 0.098 |
Weighted residual factors for significantly intense reflections | 0.268 |
Weighted residual factors for all reflections included in the refinement | 0.248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2205841.html
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Users of the data should acknowledge the original authors of the
structural data.