Information card for entry 4113470

Structure parameters

• Formula: C23 H24 B Mo N9 O
• Calculated formula: C23 H24 B Mo N9 O
• SMILES: [Mo]123([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)([n]1cn(cc1)C)(N=O)[cH]1[cH]3ccc2ccccc12
• Title of publication: Binding and Activation of Aromatic Molecules by a Molybdenum π-Base
• Authors of publication: Scott H. Meiere; Joseph M. Keane; T. Brent Gunnoe; Michal Sabat; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2024 - 2025
• a: 12.5704 ± 0.0006 Å
• b: 12.9054 ± 0.0006 Å
• c: 15.1635 ± 0.0007 Å
• α: 90°
• β: 109.529 ± 0.001°
• γ: 90°
• Cell volume: 2318.4 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No