Information card for entry 4074459

Structure parameters

• Formula: C49 H54 N2 O P2 Ru S
• Calculated formula: C49 H54 N2 O P2 Ru S
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Sc2ccc(OC)cc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[NH2]C(C(C)(C)[NH2]1)(C)C
• Title of publication: Probing the Effect of the Ligand X on the Properties and Catalytic Activity of the Complexes RuHX(diamine)(PPh3)2(X = OPh, 4-SC6H4OCH3, OPPh2, OP(OEt)2, CCPh, NCCHCN, CH(COOMe)2; diamine = 2,3-Diamino-2,3-dimethylbutane, (R,R)-1,2-Diaminocyclohexane)
• Authors of publication: Clapham, Sean E.; Guo, Rongwei; Zimmer-De Iuliis, Marco; Rasool, Nailyn; Lough, Alan; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5477
• a: 17.994 ± 0.004 Å
• b: 19.861 ± 0.004 Å
• c: 12.143 ± 0.002 Å
• α: 90°
• β: 91.47 ± 0.03°
• γ: 90°
• Cell volume: 4338.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No