Information card for entry 4076291

Structure parameters

• Formula: C20 H24 B N Ru
• Calculated formula: C20 H24 B N Ru
• SMILES: [B]12(=[CH]3[Ru]456789%102([N]1=[CH]4[CH]5=[CH]36)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)c1ccccc1
• Title of publication: 1,2-Azaboratabenzene: A Heterocyclic π-Ligand with an Adjustable Basicity at Nitrogen
• Authors of publication: Pan, Jun; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 5626 - 5629
• a: 7.772 ± 0.002 Å
• b: 13.838 ± 0.004 Å
• c: 8.312 ± 0.002 Å
• α: 90°
• β: 93.343 ± 0.002°
• γ: 90°
• Cell volume: 892.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No