Information card for entry 4085645

Structure parameters

• Formula: C31 H27 Cl3 N4 O6 Ru
• Calculated formula: C31 H27 Cl3 N4 O6 Ru
• SMILES: C1(=CC(c2ccccc2)=[O][Ru]231([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31)OC.C(Cl)Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Spectroscopic and Theoretical Studies of Ruthenafuran and Osmafuran Prepared by Activation of Ynone in Alcohol
• Authors of publication: Tsui, Wai-Kuen; Chung, Lai-Hon; Tsang, Wai-Him; Yeung, Chi-Fung; Chiu, Chun-Hong; Lo, Hoi-Shing; Wong, Chun-Yuen
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1005
• a: 11.507 ± 0.0004 Å
• b: 16.9819 ± 0.0005 Å
• c: 16.3624 ± 0.0005 Å
• α: 90°
• β: 101.146 ± 0.003°
• γ: 90°
• Cell volume: 3137.08 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No