Information card for entry 1554189

Structure parameters

• Formula: C29 H31 Cl2 O3 P Ru
• Calculated formula: C29 H31 Cl2 O3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](c6ccc(cc6)C(=O)O)(c6ccccc6)c6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.O
• Title of publication: Homogeneous polymetallic ruthenium(ii)^zinc(ii) complexes: robust catalysts for the efficient hydrogenation of levulinic acid to γ-valerolactone
• Authors of publication: Amenuvor, Gershon; Darkwa, James; Makhubela, Banothile C. E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2370
• a: 10.0354 ± 0.0005 Å
• b: 12.4751 ± 0.0012 Å
• c: 22.059 ± 0.0013 Å
• α: 90°
• β: 93.55 ± 0.004°
• γ: 90°
• Cell volume: 2756.3 ± 0.3 ų
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0449
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No