Information card for entry 4324869

Structure parameters

• Formula: C32 H44 B2 F8 Mo2 N12 O5
• Calculated formula: C32 H44 B2 F8 Mo2 N12 O5
• SMILES: [Mo]12([n]3n(C(n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(O[Mo]12([n]3n(C(n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(=O)=O)(=O)=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Catalytic Properties of Molybdenum(VI) Complexes with Tris(3,5-dimethyl-1-pyrazolyl)methane
• Authors of publication: Patrícia Neves; Sandra Gago; Salete S. Balula; André D. Lopes; Anabela A. Valente; Luís Cunha-Silva; Filipe A. Almeida Paz; Martyn Pillinger; João Rocha; Carlos M. Silva; Isabel S. Gonçalves
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3490 - 3500
• a: 17.9727 ± 0.0005 Å
• b: 18.8894 ± 0.0005 Å
• c: 23.4086 ± 0.0007 Å
• α: 73.354 ± 0.002°
• β: 75.827 ± 0.002°
• γ: 68.683 ± 0.001°
• Cell volume: 7004.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1122
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No