Information card for entry 4323156

Structure parameters

• Chemical name: trans-dioxo-bis(diphenylphosphinoethane)tungsten(IV) dimethanol solvate.
• Formula: C54 H56 O4 P4 W
• Calculated formula: C54 H56 O4 P4 W
• SMILES: OC.[W]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=O)(=O)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: Synthesis and Characterization of a Stable trans-Dioxo Tungsten(IV) Complex and Series of Mono-Oxo Molybdenum(IV) and Tungsten(IV) Complexes. Structural and Electronic Effects of π-Bonding in trans-[M(O)(X)(dppe)2]+/0 Systems
• Authors of publication: Jesper Bendix; Anders Bøgevig
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5992 - 6001
• a: 9.464 ± 0.002 Å
• b: 11.429 ± 0.002 Å
• c: 13.126 ± 0.003 Å
• α: 110.864 ± 0.019°
• β: 99.05 ± 0.02°
• γ: 110.244 ± 0.019°
• Cell volume: 1179.3 ± 0.5 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No