Information card for entry 1553960

Structure parameters

• Formula: C51 H51 Cl5 N4 O2 P2 Ru
• Calculated formula: C51 H51 Cl5 N4 O2 P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3[n]1c(NC)ccc3)cccc2NC)C#[O].[Cl-].ClCCl.ClCCl.O
• Title of publication: ortho-Amino group functionalized 2,2′-bipyridine based Ru(ii) complex catalysed alkylation of secondary alcohols, nitriles and amines using alcohols
• Authors of publication: Roy, Bivas Chandra; Debnath, Subhankar; Chakrabarti, Kaushik; Paul, Bhaskar; Maji, Milan; Kundu, Sabuj
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 1008
• a: 12.074 ± 0.003 Å
• b: 22.964 ± 0.006 Å
• c: 17.711 ± 0.005 Å
• α: 90°
• β: 93.931 ± 0.005°
• γ: 90°
• Cell volume: 4899 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1545
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No