Information card for entry 4077543

Structure parameters

• Formula: C31 H31 Cl P2 Ru
• Calculated formula: C31 H31 Cl P2 Ru
• SMILES: [Ru]1234(Cl)([P](c5ccccc5)(c5ccccc5)C)([P](c5ccccc5)(c5ccccc5)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Effect of Ancillary Ligation on the Relative Bond Disruption Enthalpies of Ru−H and Ru−Cl Bonds in Cp(PR3)2RuX (PR3= PMe3, PMe2Ph, PMePh2, PPh3; X = H, Cl)
• Authors of publication: Freeman, Samuel T. N.; Lemke, Frederick R.; Haar, Christopher M.; Nolan, Steven P.; Petersen, Jeffrey L.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 4828
• a: 9.244 ± 0.001 Å
• b: 15.079 ± 0.002 Å
• c: 19.991 ± 0.002 Å
• α: 90°
• β: 94.377 ± 0.008°
• γ: 90°
• Cell volume: 2778.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.0569
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No