Information card for entry 7129232

Structure parameters

• Formula: C56 H61 I2 N2 P Ru Sn
• Calculated formula: C50 H55 I2 N2 P Ru Sn
• SMILES: [Sn]1([Ru]23456(I)(I)[c]7([cH]2[cH]3[c]4([cH]5[cH]67)C)C(C)C)([N](Cc2c1c(ccc2)CN(C)C)(C)C)c1c2c(P(c3ccccc3)c3ccccc3)cccc2ccc1.c1ccccc1
• Title of publication: Sn,P-coordinated Ru cation: A robust catalyst for aerobic oxidations of benzylamine and benzyl alcohol
• Authors of publication: Jambor, Roman; Aman, Michal; Dostál, Libor; R°užička, Aleš; Tydlitat, Jiri; Beckmann, Jens; Turek, Jan
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 13.6053 ± 0.0008 Å
• b: 18.8739 ± 0.001 Å
• c: 20.0434 ± 0.0012 Å
• α: 85.037 ± 0.003°
• β: 79.518 ± 0.003°
• γ: 85.22 ± 0.003°
• Cell volume: 5030 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1991
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No