Information card for entry 4082389

Structure parameters

• Formula: C23 H16 Cl7 N3 O2 Ru S2
• Calculated formula: C23 H16 Cl7 N3 O2 Ru S2
• SMILES: [Ru]12(Cl)([S]=C(Nc3ccccc3)c3[n]2c(C(S1)=Nc1ccccc1)ccc3)(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: 14.9769 ± 0.0014 Å
• b: 19.9681 ± 0.0019 Å
• c: 10.2599 ± 0.001 Å
• α: 90°
• β: 103.736 ± 0.001°
• γ: 90°
• Cell volume: 2980.6 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No