Information card for entry 4080450

Structure parameters

• Formula: C14 H20 B Cl N6 Ru
• Calculated formula: C14 H20 B Cl N6 Ru
• SMILES: [BH2]1n2cnc[n]2[Ru]23456([cH]7[cH]2[c]3([cH]4[cH]5[c]67C(C)C)C)(Cl)[n]2cncn12
• 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: 8.9055 ± 0.0009 Å
• b: 12.3841 ± 0.0012 Å
• c: 14.9984 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.1 ± 0.3 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: 0.0199
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No