Information card for entry 4073337

Structure parameters

• Formula: C40 H54 Mo O4 P2
• Calculated formula: C40 H54 Mo O4 P2
• SMILES: [Mo]12(Oc3c(Cc4c(O1)c(cc(c4)C)C)cc(cc3C)C)(Oc1c(Cc3c(O2)c(cc(c3)C)C)cc(cc1C)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: 8.848 ± 0.0006 Å
• b: 8.9371 ± 0.0007 Å
• c: 13.1055 ± 0.001 Å
• α: 94.364 ± 0.001°
• β: 108.365 ± 0.002°
• γ: 100.267 ± 0.001°
• Cell volume: 958.04 ± 0.12 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: 0.0463
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No