Information card for entry 4082391

Structure parameters

• Formula: C56 H43 N3 O P2 Ru S2
• Calculated formula: C56 H43 N3 O P2 Ru S2
• SMILES: [Ru]12(SC(=N\c3ccccc3)/c3[n]2c(C(\S1)=N\c1ccccc1)ccc3)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Deprotonation-Induced Structural Changes in SNS-Pincer Ruthenium Complexes with Secondary Thioamide Groups
• Authors of publication: Komiyama, Yoko; Kuwabara, Junpei; Kanbara, Takaki
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 885
• a: 15.6888 ± 0.0015 Å
• b: 17.0438 ± 0.0016 Å
• c: 17.3043 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4627.1 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No