Information card for entry 4080448

Structure parameters

• Formula: C23 H35 B Cl3 N9 Ru
• Calculated formula: C23 H35 B Cl3 N9 Ru
• SMILES: [BH]1(n2c(C)nc(C)[n]2[Ru]23456([c]7([cH]6[cH]5[c]4([cH]3[cH]27)C(C)C)C)(Cl)[n]2c(C)nc(C)n12)n1c(C)nc(C)n1.C(Cl)Cl
• 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: 11.454 ± 0.002 Å
• b: 11.704 ± 0.002 Å
• c: 20.894 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2801 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No