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Information card for entry 8106556
Preview
Coordinates | 8106556.cif |
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Original paper (by DOI) | HTML |
Formula | C3.5 H2.33 Cl0.17 F0.5 Fe0.17 N0.33 O0.17 |
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Calculated formula | C3.5 H2.33333 Cl0.166667 F0.5 Fe0.166667 N0.333333 O0.166667 |
Title of publication | Crystal structure of (4-chlorophenyl)(3-ferrocenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)methanone, C21H14ClF3FeN2O |
Authors of publication | Ruan, Ban-Feng; Wang, Kun; Deng, Sheng-Song |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2017 |
Journal volume | 232 |
Journal issue | 3 |
Pages of publication | 423 - 424 |
a | 7.8754 ± 0.0006 Å |
b | 10.9326 ± 0.001 Å |
c | 11.8418 ± 0.0009 Å |
α | 73.845 ± 0.003° |
β | 84.237 ± 0.002° |
γ | 74.207 ± 0.003° |
Cell volume | 942 ± 0.13 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0529 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.0901 |
Weighted residual factors for all reflections included in the refinement | 0.0973 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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