Information card for entry 4073338

Structure parameters

• Formula: C26 H47 O2 P3 W
• Calculated formula: C26 H47 O2 P3 W
• SMILES: [WH2]1([P](C)(C)C)(Oc2c(Cc3c(O1)c(cc(c3)C)C)cc(cc2C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Factors Influencing Coordination versus Oxidative Addition of C−H Bonds to Molybdenum and Tungsten: Structural and Spectroscopic Evidence That the Calixarene Framework Promotes C−H Bond Activation
• Authors of publication: Buccella, Daniela; Tanski, Joseph M.; Parkin, Gerard
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3275
• a: 8.7365 ± 0.0001 Å
• b: 11.2335 ± 0.0002 Å
• c: 15.7357 ± 0.0002 Å
• α: 80.529 ± 0.001°
• β: 76.557 ± 0.001°
• γ: 80.475 ± 0.001°
• Cell volume: 1468.45 ± 0.04 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0144
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No