Information card for entry 4319071

Structure parameters

• Common name: [MoO(CNBut)4Cl][BPh4] at 300K
• 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: 14.5167 ± 0.0019 Å
• b: 14.5167 ± 0.0019 Å
• c: 22.23 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4684.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No