Information card for entry 4082392

Structure parameters

• Formula: C24.5 H22 Cl5 N3 O2 Ru S2
• Calculated formula: C24.5 H22 Cl5 N3 O2 Ru S2
• SMILES: [Ru]12(Cl)([S]=C(NCc3ccccc3)c3[n]2c(C(=[S]1)NCc1ccccc1)ccc3)(C#[O])C#[O].[Cl-].ClCCl.ClCCl
• 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: 10.7275 ± 0.0019 Å
• b: 16.765 ± 0.003 Å
• c: 17.39 ± 0.003 Å
• α: 88.816 ± 0.002°
• β: 85.937 ± 0.002°
• γ: 75.95 ± 0.002°
• Cell volume: 3026.3 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.2677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No