Information card for entry 4084739

Structure parameters

• Formula: C103.5 H85 B Cl2.5 N2 O2 P3 Ru
• Calculated formula: C103.5 H85 B Cl2.5 N2 O2 P3 Ru
• Title of publication: Interconversion between Ruthenacyclohexadiene and Ruthenabenzene: A Combined Experimental and Theoretical Study
• Authors of publication: Zhang, Hong; Lin, Ran; Li, Jinhua; Zhu, Jun; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5606
• a: 14.719 ± 0.003 Å
• b: 14.721 ± 0.003 Å
• c: 20.342 ± 0.004 Å
• α: 106.02 ± 0.03°
• β: 92.77 ± 0.03°
• γ: 94.43 ± 0.03°
• Cell volume: 4212.7 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No