Information card for entry 7038371

Structure parameters

• Common name: C in manuscript
• Formula: C48 H52 Cl O P3 Ru
• Calculated formula: C48 H52 Cl O P3 Ru
• SMILES: [RuH]12(Cl)([P](CC(C[P]1(c1ccc(cc1)C)c1ccc(cc1)C)(C[P]2(c1ccc(cc1)C)c1ccc(cc1)C)C)(c1ccc(cc1)C)c1ccc(cc1)C)C#[O]
• Title of publication: Triphos derivatives and diphosphines as ligands in the ruthenium-catalysed alcohol amination with NH3.
• Authors of publication: Nakagawa, N.; Derrah, E. J.; Schelwies, M.; Rominger, F.; Trapp, O.; Schaub, T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6856 - 6865
• a: 10.6189 ± 0.0006 Å
• b: 21.7393 ± 0.0011 Å
• c: 18.7855 ± 0.0009 Å
• α: 90°
• β: 93.5399 ± 0.0015°
• γ: 90°
• Cell volume: 4328.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No