Information card for entry 7040589

Structure parameters

• Formula: C35 H48 Cl2 N2 O P Ru
• Calculated formula: C35 H48 Cl2 N2 O P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](OCCn6[nH+]c(cc6C(C)(C)C)C(C)(C)C)(c6ccccc6)c6ccccc6)[c]6([cH]5[cH]4[c]3([cH]2[cH]16)C(C)C)C
• Title of publication: Novel pyrazolylphosphite- and pyrazolylphosphinite-ruthenium(ii) complexes as catalysts for hydrogenation of acetophenone.
• Authors of publication: Amenuvor, Gershon; Obuah, Collins; Nordlander, Ebbe; Darkwa, James
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13514 - 13524
• a: 14.0661 ± 0.0019 Å
• b: 17.902 ± 0.002 Å
• c: 28.165 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7092.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.2365
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No