Information card for entry 4309758

Structure parameters

• Formula: C29 H39 B Cl Mo N6 O2 P
• Calculated formula: C29 H39 B Cl Mo N6 O2 P
• SMILES: [Mo]12(=O)([n]3n([BH](n4[n]1c(cc4C)C)n1c(cc(C)[n]21)C)c(cc3C)C)([O]=P(c1ccccc1)(C)C)Cl.c1ccccc1
• Title of publication: Oxygen Atom Transfer Reactivity from a Dioxo-Mo(VI) Complex to Tertiary Phosphines: Synthesis, Characterization, and Structure of Phosphoryl Intermediate Complexes
• Authors of publication: Victor N. Nemykin; Partha Basu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7494 - 7502
• a: 13.67 ± 0.03 Å
• b: 16.59 ± 0.02 Å
• c: 14.722 ± 0.015 Å
• α: 90°
• β: 91.88 ± 0.13°
• γ: 90°
• Cell volume: 3337 ± 9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2369
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections: 0.2341
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No