Information card for entry 4073340

Structure parameters

• Formula: C26 H47 Mo O2 P3
• Calculated formula: C26 H47 Mo O2 P3
• SMILES: [MoH2]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc4c(Cc2c(O1)c(cc(c2)C)C)cc(cc4C)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: 8.8431 ± 0.001 Å
• b: 11.2629 ± 0.0013 Å
• c: 15.8528 ± 0.0018 Å
• α: 80.757 ± 0.002°
• β: 76.411 ± 0.002°
• γ: 80.895 ± 0.002°
• Cell volume: 1502.8 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No