Information card for entry 4112772

Structure parameters

• Formula: C20.75 H34 B Cl Mo N6 O2 P
• Calculated formula: C20.75 H34 B Cl Mo N6 O2 P
• Title of publication: Isolation, Characterization of an Intermediate in an Oxygen Atom-Transfer Reaction, and the Determination of the Bond Dissociation Energy
• Authors of publication: Victor N. Nemykin; Julia Laskin; Partha Basu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8604 - 8605
• a: 12.944 ± 0.018 Å
• b: 27.2 ± 0.05 Å
• c: 8.28 ± 0.01 Å
• α: 90°
• β: 99.4 ± 0.1°
• γ: 90°
• Cell volume: 2876 ± 8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• 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: 0.2289
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.3542
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No