Information card for entry 4088111

Structure parameters

• Formula: C45 H42 P2 Ru S
• Calculated formula: C45 H42 P2 Ru S
• SMILES: [Ru]12345(S[C@@H](C)c6ccccc6)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[c]2([cH]3[cH]4[c]51c1ccccc1)C
• Title of publication: Synthesis and Resolution of Chiral Ruthenium Complexes Containing the 1-Me-3-PhCp Ligand
• Authors of publication: Hu, Yue; Shaw, Anthony P.; Guan, Hairong; Norton, Jack R.; Sattler, Wesley; Rong, Yi
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 39
• a: 27.049 ± 0.009 Å
• b: 8.353 ± 0.003 Å
• c: 16.701 ± 0.005 Å
• α: 90°
• β: 98.223 ± 0.005°
• γ: 90°
• Cell volume: 3735 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No