Information card for entry 7709421

Structure parameters

• Formula: C56 H42 Cl N3 P2 Ru
• Calculated formula: C56 H42 Cl N3 P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c4c5[n]1cccc5ccc4ccc3n1c2cc2c1cccc2
• Title of publication: Cyclometalated (NNC)Ru(II) complex catalyzed β-methylation of alcohols using methanol
• Authors of publication: Ganguli, Kasturi; Belkova, Natalia; Kundu, Sabuj
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.39 ± 0.002 Å
• b: 22.927 ± 0.004 Å
• c: 16.646 ± 0.003 Å
• α: 90°
• β: 99.647 ± 0.005°
• γ: 90°
• Cell volume: 5037.9 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No