Information card for entry 4066627

Structure parameters

• Formula: C66 H85 B2 N6 Ru2
• Calculated formula: C66 H84 B2 N6 Ru2
• SMILES: [Ru]1234([Ru]56([H]3)([H]4)[N]7(CC[N]5(CC[N]6(CC7)C)C)C)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Ruthenium Polyhydride Clusters with 1,4,7-Triazacyclononane-Type Ligands: Stereo and Electronic Effects of Ancillary Ligands
• Authors of publication: Namura, Kyo; Kakuta, Satoshi; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4305
• a: 12.6657 ± 0.0003 Å
• b: 35.4433 ± 0.0008 Å
• c: 12.9853 ± 0.0003 Å
• α: 90°
• β: 90.131 ± 0.0007°
• γ: 90°
• Cell volume: 5829.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No