Information card for entry 4102012

Structure parameters

• Chemical name: [tricarbonyl(1,2-bis{diphenylphosphino}ethane)-2-phenylethynyltungsten)]
• Formula: C37 H29 I O3 P2 W
• Calculated formula: C37 H29 I O3 P2 W
• SMILES: [C]([W]1(C#[O])(C#[O])(C#Cc2ccccc2)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)I)[O]
• 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: 9.5159 ± 0.0002 Å
• b: 9.9084 ± 0.0002 Å
• c: 18.0985 ± 0.0003 Å
• α: 79.654 ± 0.002°
• β: 84.718 ± 0.002°
• γ: 75.752 ± 0.002°
• Cell volume: 1625.03 ± 0.06 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No