Information card for entry 7052638

Structure parameters

• Formula: C85.75 H72.75 B2 F8 Fe N19.25 Ni3 O2.25
• Calculated formula: C85.75 H72.75 B2 F8 Fe N19.25 Ni3 O2.25
• Title of publication: Synthesis of 3- and 5-formyl-4-phenyl-1H-pyrazoles: promising head units for the generation of asymmetric imine ligands and mixed metal polynuclear complexes
• Authors of publication: Olguín, Juan; Brooker, Sally
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 1242
• a: 12.5943 ± 0.0016 Å
• b: 18.395 ± 0.002 Å
• c: 20.037 ± 0.003 Å
• α: 84.789 ± 0.007°
• β: 85.699 ± 0.007°
• γ: 70.209 ± 0.006°
• Cell volume: 4344.9 ± 1 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No