Information card for entry 4087143

Structure parameters

• Formula: C50 H52 Cl2 N2 P2 Ru
• Calculated formula: C50 H52 Cl2 N2 P2 Ru
• SMILES: [Ru](Cl)(Cl)([P@](N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)(C(C)(C)C)C)[P@](N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)(C(C)(C)C)C.[Ru](Cl)(Cl)([P@@](N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)(C(C)(C)C)C)[P@@](N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)(C(C)(C)C)C
• Title of publication: Developing P-Stereogenic, Planar‒Chiral P-Alkene Ligands: Monodentate, Bidentate, and Double Agostic Coordination Modes on Ru(II)
• Authors of publication: Herrera, Alberto; Grasruck, Alexander; Heinemann, Frank W.; Scheurer, Andreas; Chelouan, Ahmed; Frieß, Sibylle; Seidel, Falk; Dorta, Romano
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 714
• a: 30.553 ± 0.004 Å
• b: 10.4072 ± 0.0013 Å
• c: 13.7519 ± 0.0017 Å
• α: 90°
• β: 90.62 ± 0.003°
• γ: 90°
• Cell volume: 4372.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No