Information card for entry 4319074

Structure parameters

• Common name: [MoO(PMe3)4Cl][PF6] at 100K
• Formula: C12 H36 Cl F6 Mo O P5
• Calculated formula: C12 H36 Cl F6 Mo O P5
• 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: 7.5422 ± 0.0005 Å
• b: 27.7006 ± 0.0019 Å
• c: 12.1325 ± 0.0008 Å
• α: 90°
• β: 95.185 ± 0.001°
• γ: 90°
• Cell volume: 2524.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No