Information card for entry 4080449

Structure parameters

• Formula: C24.5 H40 B Cl2 N9 O Ru
• Calculated formula: C24.5 H40 B Cl2 N9 O Ru
• SMILES: [BH]1(n2c(C)nc(C)[n]2[Ru]23456([c]7([c]6([c]5([c]4([c]3([c]27C)C)C)C)C)C)(Cl)[n]2c(C)nc(C)n12)n1c(C)nc(C)n1.C(Cl)Cl.O
• Title of publication: Ruthenium Complexes of Triazole-Based Scorpionate Ligands Transfer Hydrogen to Substrates under Base-Free Conditions
• Authors of publication: Kumar, Mukesh; DePasquale, Joseph; White, Nicholas J.; Zeller, Matthias; Papish, Elizabeth T.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2135
• a: 22.425 ± 0.003 Å
• b: 13.1236 ± 0.0015 Å
• c: 20.074 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5907.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No