Information card for entry 4112003

Structure parameters

• Formula: C15 H29 B N6 O P2 Ru
• Calculated formula: C15 H29 B N6 O P2 Ru
• SMILES: [Ru]12([P](C)(C)C)([P](C)(C)C)(O)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1
• Title of publication: Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
• Authors of publication: Yuee Feng; Marty Lail; Khaldoon A. Barakat; Thomas R. Cundari; T. Brent Gunnoe; Jeffrey L. Petersen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14174 - 14175
• a: 15.1322 ± 0.0009 Å
• b: 19.277 ± 0.0012 Å
• c: 30.218 ± 0.0018 Å
• α: 90°
• β: 99.309 ± 0.001°
• γ: 90°
• Cell volume: 8698.6 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No