Information card for entry 7040591

Structure parameters

• Formula: C31 H39 Cl2 N2 O3 P Ru
• Calculated formula: C31 H39 Cl2 N2 O3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](OCCn6nc(cc6c6ccccc6)c6ccccc6)(OCC)OCC)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)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: 18.1458 ± 0.0018 Å
• b: 8.9406 ± 0.0007 Å
• c: 18.8209 ± 0.0017 Å
• α: 90°
• β: 95.697 ± 0.002°
• γ: 90°
• Cell volume: 3038.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No