Information card for entry 4319076

Structure parameters

• Common name: [MoO(dmpe)2Cl][PF6] at 100K
• Formula: C12 H32 Cl F6 Mo O P5
• Calculated formula: C12 H32 Cl F6 Mo O P5
• SMILES: [Mo]12(Cl)(=O)([P](C)(C)CC[P]1(C)C)[P](C)(C)CC[P]2(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.854 ± 0.002 Å
• b: 14.905 ± 0.003 Å
• c: 14.124 ± 0.003 Å
• α: 90°
• β: 94.838 ± 0.004°
• γ: 90°
• Cell volume: 2486.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No