Information card for entry 4327732

Structure parameters

• Chemical name: 3,5-bis(1,1-dimethylethyl)-4-methyl-1H-pyrazole
• Formula: C12 H22 N2
• Calculated formula: C12 H22 N2
• Title of publication: Unusual Nonoctahedral Geometry with Molybdenum Oxoimido Complexes Containing η2-Pyrazolate Ligands
• Authors of publication: T. Arumuganathan; Manuel Volpe; Bastian Harum; Dietmar Wurm; Ferdinand Belaj; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 150 - 156
• a: 10.6483 ± 0.0007 Å
• b: 9.853 ± 0.0006 Å
• c: 12.2114 ± 0.0009 Å
• α: 90°
• β: 109.362 ± 0.002°
• γ: 90°
• Cell volume: 1208.73 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No