Information card for entry 4082390

Structure parameters

• Formula: C44 H28 Cl6 N6 O4 Ru2 S4
• Calculated formula: C44 H28 Cl6 N6 O4 Ru2 S4
• SMILES: [Ru]123([S]([Ru]45([S]2C(=N\c2ccccc2)/c2[n]5c(/C(S4)=N/c4ccccc4)ccc2)(C#[O])C#[O])/C(=N\c2ccccc2)c2[n]3c(/C(=N/c3ccccc3)S1)ccc2)(C#[O])C#[O].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 14.302 ± 0.003 Å
• b: 18.708 ± 0.003 Å
• c: 17.822 ± 0.003 Å
• α: 90°
• β: 93.295 ± 0.003°
• γ: 90°
• Cell volume: 4760.6 ± 1.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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 significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No