Information card for entry 4319072

Structure parameters

• Common name: [MoO(CNBut)4Cl][BPh4] at 100K
• Formula: C44 H56 B Cl Mo N4 O
• Calculated formula: C44 H56 B Cl Mo N4 O
• Title of publication: Electronic Spectra and Structures of d2 Molybdenum-Oxo Complexes. Effects of Structural Distortions on Orbital Energies, Two-Electron Terms, and the Mixing of Singlet and Triplet States
• Authors of publication: Ryan E. Da Re; Michael D. Hopkins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6973 - 6985
• a: 14.227 ± 0.003 Å
• b: 21.291 ± 0.004 Å
• c: 14.626 ± 0.003 Å
• α: 90°
• β: 90.925 ± 0.004°
• γ: 90°
• Cell volume: 4429.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No