Information card for entry 4072106

Structure parameters

• Formula: C33 H45 F12 N5 O2 P2 Ru
• Calculated formula: C33 H45 F12 N5 O2 P2 Ru
• SMILES: C(Cc1ccccc1)(=[Ru]123([n]4cccc5c4c4c(ccc[n]14)cc5)[N]1(CC[N]2(CC[N]3(CC1)C)C)C)OC.CC(=O)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium Carbene and Allenylidene Complexes Supported by the Tertiary Amine−Aromatic Diimine Ligand Set: Structural, Spectroscopic, and Theoretical Studies
• Authors of publication: Wong, Chun-Yuen; Lai, Lo-Ming; Lam, Chi-Yeung; Zhu, Nianyong
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5806
• a: 10.237 ± 0.002 Å
• b: 16.822 ± 0.003 Å
• c: 22.528 ± 0.005 Å
• α: 90°
• β: 97.73 ± 0.03°
• γ: 90°
• Cell volume: 3844.2 ± 1.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 7
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No