Information card for entry 4110998

Structure parameters

• Formula: C28 H43 B N2 Ru2
• Calculated formula: C28 H43 B N2 Ru2
• SMILES: [B]12(N(C)c3c(N1C)cccc3)[Ru]1345678([c]9([c]1([c]3([c]4([c]59C)C)C)C)C)[H][Ru]134528([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)([H]6)[H]7
• Title of publication: Ruthenium-Catalyzed Regiospecific Borylation of Methyl C-H Bonds
• Authors of publication: Jaclyn M. Murphy; Joshua D. Lawrence; Kazumori Kawamura; Christopher Incarvito; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13684 - 13685
• a: 14.895 ± 0.003 Å
• b: 14.726 ± 0.003 Å
• c: 12.133 ± 0.002 Å
• α: 90°
• β: 97.26 ± 0.03°
• γ: 90°
• Cell volume: 2640 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No