Information card for entry 4074461

Structure parameters

• Formula: C50 H52 N2 P2 Ru
• Calculated formula: C50 H52 N2 P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([NH2]C(C([NH2]1)(C)C)(C)C)C#Cc1ccccc1
• 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: 10.6504 ± 0.0002 Å
• b: 14.0567 ± 0.0002 Å
• c: 28.1451 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4213.59 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No