Information card for entry 8106346

Structure parameters

• Formula: C21 H14 F3 Fe N3 O3
• Calculated formula: C21 H14 F3 Fe N3 O3
• Title of publication: The crystal structure of (4-nitrophenyl) (5-ferrocenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl) methanone, C21H12F3FeN3O3
• Authors of publication: Guo, Ying; Ruan, Ban-Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 917 - 918
• a: 7.961 ± 0.003 Å
• b: 11.136 ± 0.004 Å
• c: 11.588 ± 0.004 Å
• α: 76.357 ± 0.01°
• β: 84.998 ± 0.01°
• γ: 76.989 ± 0.01°
• Cell volume: 972.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No