Information card for entry 8106556

Structure parameters

• Formula: C21 H14 Cl F3 Fe N2 O
• Calculated formula: C21 H14 Cl F3 Fe N2 O
• SMILES: [Fe]12345678([c]9(c%10nn(c(c%10)C(F)(F)F)C(=O)c%10ccc(Cl)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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 ų
• 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