Information card for entry 4073339

Structure parameters

• Formula: C29 H56 O2 P4 W
• Calculated formula: C29 H56 O2 P4 W
• SMILES: [WH2]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc2c(C1)cc(cc2Cc1c(O)c(cc(c1)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: 12.728 ± 0.002 Å
• b: 13.985 ± 0.002 Å
• c: 20.269 ± 0.003 Å
• α: 90°
• β: 104.827 ± 0.003°
• γ: 90°
• Cell volume: 3487.8 ± 0.9 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No