Information card for entry 7026524

Structure parameters

• Chemical name: mer-Oxodichlorotris(methyldiphenylphosphine)tungsten(IV)
• Formula: C39 H39 Cl2 O P3 W
• Calculated formula: C39 H39 Cl2 O P3 W
• SMILES: [W](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)C)=O
• Title of publication: A tungsten-mediated closed cycle of reactivity for the reduction of CO(2) to CO.
• Authors of publication: Jayarathne, Upul; Chandrasekaran, Perumalreddy; Jacobsen, Heiko; Mague, Joel T.; Donahue, James P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9662 - 9671
• a: 9.8636 ± 0.0008 Å
• b: 10.3088 ± 0.0009 Å
• c: 18.7068 ± 0.0015 Å
• α: 78.53 ± 0.001°
• β: 83.485 ± 0.001°
• γ: 73.102 ± 0.001°
• Cell volume: 1780.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No