Information card for entry 7044375

Structure parameters

• Formula: C30 H25 Cl3 N O2 P Ru S
• Calculated formula: C30 H25 Cl3 N O2 P Ru S
• SMILES: [RuH]12([n]3c(ccc4cccc([S]1(=O)c1ccccc1)c34)C[P]2(c1ccccc1)c1ccccc1)(Cl)C#O.ClCCl
• Title of publication: Oxidant-free Synthesis of Benzimidazoles from Alcohols and Aromatic Diamines Catalysed by New Ru(II)-PNS(O) Pincer Complexes
• Authors of publication: Luo, Qi; Dai, Zengjin; Cong, Hengjiang; Li, Renjie; Peng, Tianyou; Zhang, Jing
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.3352 ± 0.0007 Å
• b: 17.8423 ± 0.0011 Å
• c: 13.2015 ± 0.0008 Å
• α: 90°
• β: 102.459 ± 0.001°
• γ: 90°
• Cell volume: 2837.1 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No