Information card for entry 4102016

Structure parameters

• Chemical name: [(μ-but-2-yn-1,4-diylidyne)bis(dicarbonyl{1,2-bis(diphenylphosphino)ethane}isothiocyanatetungsten)]
• Formula: C73 H66 N2 O4 P4 S2 W2
• Calculated formula: C73 H66 N2 O4 P4 S2 W2
• SMILES: [W]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=C=S)(C#[O])(C#[O])=C=C=C=C=[W]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=C=S)(C#[O])C#[O].c1ccccc1.CCCCC
• Title of publication: Electronic Communication in Dinuclear C4-Bridged Tungsten Complexes
• Authors of publication: Sergey N. Semenov; Olivier Blacque; Thomas Fox; Koushik Venkatesan; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3115 - 3127
• a: 13.1172 ± 0.0002 Å
• b: 13.7047 ± 0.0003 Å
• c: 22.2271 ± 0.0005 Å
• α: 103.552 ± 0.002°
• β: 92.316 ± 0.002°
• γ: 116.301 ± 0.002°
• Cell volume: 3434.31 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No