Information card for entry 4065235

Structure parameters

• Formula: C20.93 H26 Cl2 N2 O3.07 Ru
• Calculated formula: C20.927 H26 Cl2 N2 O3.073 Ru
• SMILES: c1(cccc2c3cccc([n]3[Ru]34567([c]8([cH]3[cH]4[c]5([cH]6[cH]78)C(C)C)C)(Cl)[n]12)O)O.[Cl-].CO
• Title of publication: Transfer Hydrogenation in Water via a Ruthenium Catalyst with OH Groups near the Metal Center on a bipy Scaffold
• Authors of publication: Nieto, Ismael; Livings, Michelle S.; Sacci, John B.; Reuther, Lauren E.; Zeller, Matthias; Papish, Elizabeth T.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6339
• a: 13.4171 ± 0.001 Å
• b: 17.3604 ± 0.0013 Å
• c: 18.4117 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4288.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No