Information card for entry 4080446

Structure parameters

• Formula: C37 H39 B Cl N9 Ru
• Calculated formula: C37 H39 B Cl N9 Ru
• SMILES: [BH]1(n2c(c3ccccc3)nc(C)[n]2[Ru]23456([c]7([cH]2[cH]3[c]4([cH]5[cH]67)C(C)C)C)(Cl)[n]2c(c3ccccc3)nc(C)n12)n1c(C)nc(c2ccccc2)n1
• 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: 11.6524 ± 0.0017 Å
• b: 9.6776 ± 0.0014 Å
• c: 29.871 ± 0.005 Å
• α: 90°
• β: 96.218 ± 0.003°
• γ: 90°
• Cell volume: 3348.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No