Information card for entry 7155544

Structure parameters

• Formula: C27 H42 Cl N2 P Ru
• Calculated formula: C27 H42 Cl N2 P Ru
• SMILES: [Ru]12345(Cl)([P](CCN6C=1Nc1cc(c(cc61)C)C)(C(C)C)C(C)C)[c]1([c]3(C)[c]4([c]2([c]51C)C)C)C
• Title of publication: Acceptorless dehydrogenation and dehydrogenative coupling of alcohols catalysed by protic NHC ruthenium complexes.
• Authors of publication: Chang, Weihong; Gong, Xue; Wang, Shuizhong; Xiao, Ling-Ping; Song, Guoyong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3466 - 3471
• a: 12.74606 ± 0.00016 Å
• b: 10.64439 ± 0.00015 Å
• c: 19.7255 ± 0.0003 Å
• α: 90°
• β: 98.7804 ± 0.0013°
• γ: 90°
• Cell volume: 2644.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No