Information card for entry 4079137

Structure parameters

• Formula: C21 H37 Cl3 N O P Ru S
• Calculated formula: C21 H37 Cl3 N O P Ru S
• SMILES: [RuH]12([S](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)C(C)(C)C)(Cl)C#[O].C(Cl)Cl
• Title of publication: PNS-Type Ruthenium Pincer Complexes
• Authors of publication: Gargir, Moti; Ben-David, Yehoshua; Leitus, Gregory; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6207
• a: 14.3896 ± 0.0002 Å
• b: 11.5377 ± 0.0002 Å
• c: 16.7832 ± 0.0003 Å
• α: 90°
• β: 107.82 ± 0.001°
• γ: 90°
• Cell volume: 2652.71 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No