Information card for entry 4116138

Structure parameters

• Formula: C30 H48 B Mo N6 O3 P
• Calculated formula: C30 H48 B Mo N6 O3 P
• SMILES: [Mo]12(=O)(Oc3ccccc3)([O]=P(CC)(CC)CC)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1[n]2c(cc1)C(C)C
• Title of publication: Detection, Isolation, and Characterization of Intermediates in Oxygen Atom Transfer Reactions in Molybdoenzyme Model Systems
• Authors of publication: Paul D. Smith; Andrew J. Millar; Charles G. Young; Amit Ghosh; Partha Basu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9298 - 9299
• a: 14.91 ± 0.003 Å
• b: 24.128 ± 0.002 Å
• c: 10.014 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3602.5 ± 1.1 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.657
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No