Information card for entry 4065105

Structure parameters

• Common name: BzRuCl(m-MeNacNacMe)
• Formula: C27 H31 Cl N2 Ru
• Calculated formula: C27 H31 Cl N2 Ru
• SMILES: [Ru]123456(Cl)(N(c7cc(C)cc(C)c7)C(=CC(C)=[N]1c1cc(C)cc(C)c1)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61
• Title of publication: Application of Electron-Withdrawing Coordinatively Unsaturated η6-Arene β-Diketiminato‒Ruthenium Complexes in Lewis Acid Catalyzed Diels‒Alder Reactions
• Authors of publication: Schreiber, Dominique F.; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5381
• a: 12.826 ± 0.0005 Å
• b: 7.7523 ± 0.0003 Å
• c: 23.5141 ± 0.0008 Å
• α: 90°
• β: 92.823 ± 0.003°
• γ: 90°
• Cell volume: 2335.19 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No