Information card for entry 4323159

Structure parameters

• Chemical name: trans-isothiocyanato-oxo-bis(diphenylphosphinoethane)tungsten(IV) tetraphenylborate.
• Formula: C77 H68 B N O P4 S W
• Calculated formula: C77 H68 B N O P4 S W
• SMILES: [W]12(=O)(N=C=S)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.8122 ± 0.0003 Å
• b: 19.0123 ± 0.0004 Å
• c: 24.9475 ± 0.0005 Å
• α: 92.532 ± 0.001°
• β: 98.697 ± 0.001°
• γ: 93.792 ± 0.001°
• Cell volume: 6452 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No