Information card for entry 7709422

Structure parameters

• Formula: C57 H44 Cl N3 O P2 Ru
• Calculated formula: C57 H44 Cl N3 O P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(n4c2cc2c4ccc(OC)c2)ccc2c3c3[n]1cccc3cc2
• 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: 13.9682 ± 0.0012 Å
• b: 22.876 ± 0.002 Å
• c: 16.6453 ± 0.0015 Å
• α: 90°
• β: 101.007 ± 0.002°
• γ: 90°
• Cell volume: 5220.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No