Information card for entry 1554190

Structure parameters

• Formula: C123.3 Cl8 O8 P4 Ru4 Zn2
• Calculated formula: C123.28 Cl8 O8 P4 Ru4 Zn2
• SMILES: C[c]12[cH]3[cH]4[c]5([cH]6[cH]1[Ru]123456([O]=C2O[Zn]([O]=C3O[Ru]45678([P](c9ccccc9)(c9ccccc9)c9ccc(cc9)C(=[O][Ru]9%10%11%12%13([P](c%14ccccc%14)(c%14ccccc%14)c%14ccc3cc%14)([c]3([cH]9[cH]%10[c]%11([cH]%12[cH]%133)C(C)C)C)Cl)O[Zn]([O]=C(O[Ru]39%10%11%12([P](c%13ccccc%13)(c%13ccccc%13)c%13ccc2cc%13)([c]2([cH]3[cH]9[c]%10([cH]%11[cH]%122)C(C)C)C)Cl)c2ccc([P]1(c1ccccc1)c1ccccc1)cc2)(Cl)Cl)([c]1([cH]4[cH]5[c]6([cH]7[cH]81)C(C)C)C)Cl)(Cl)Cl)Cl)C(C)C.CCCCC.CCCCC
• 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: 16.387 ± 0.013 Å
• b: 27.97 ± 0.02 Å
• c: 26.66 ± 0.02 Å
• α: 90°
• β: 101.396 ± 0.015°
• γ: 90°
• Cell volume: 11979 ± 16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.1649
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No