Information card for entry 4088185

Structure parameters

• Formula: C25 H39 Cl O2 P2 Ru
• Calculated formula: C25 H39 Cl O2 P2 Ru
• SMILES: [Ru]12345(Cl)([P](Oc6c2c(O[P]1(C(C)C)C(C)C)ccc6)(C(C)C)C(C)C)[CH]1=[CH]3C2[CH]4=[CH]5C1C2
• Title of publication: Synthesis of Pincer Hydrido Ruthenium Olefin Complexes for Catalytic Alkane Dehydrogenation
• Authors of publication: Zhang, Yuxuan; Fang, Huaquan; Yao, Wubing; Leng, Xuebing; Huang, Zheng
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 181
• a: 7.9825 ± 0.0006 Å
• b: 36.013 ± 0.003 Å
• c: 9.7324 ± 0.0006 Å
• α: 90°
• β: 115.165 ± 0.005°
• γ: 90°
• Cell volume: 2532.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No