Information card for entry 4319073

Structure parameters

• Common name: [MoO(dmpe)2Cl]Cl.5H2O at 100K
• Formula: C12 H42 Cl2 Mo O6 P4
• Calculated formula: C12 H32 Cl2 Mo O6 P4
• SMILES: C[P]1(CC[P](C)(C)[Mo]21(Cl)(=O)[P](C)(C)CC[P]2(C)C)C.O.O.O.[Cl-].O.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: 9.4515 ± 0.001 Å
• b: 11.9016 ± 0.0012 Å
• c: 23.214 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2611.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No