Information card for entry 4085678

Structure parameters

• Formula: C23 H28 Br2 Cl3 N2 O2 Ru
• Calculated formula: C23 H28 Br2 Cl3 N2 O2 Ru
• SMILES: [cH]12[cH]3[c]4([cH]5[cH]6[c]71CN1C(N(c8ccccc18)CC(OC)OC)=[Ru]234567(Br)Br)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: N-Alkylation and N,C-Dialkylation of Amines with Alcohols in the Presence of Ruthenium Catalysts with Chelating N-Heterocyclic Carbene Ligands
• Authors of publication: Şahin, Zeynel; Gürbüz, Nevin; Özdemir, İsmail; Şahin, Onur; Büyükgüngör, Orhan; Achard, Mathieu; Bruneau, Christian
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2296
• a: 13.308 ± 0.0007 Å
• b: 10.4183 ± 0.0008 Å
• c: 20.6079 ± 0.0011 Å
• α: 90°
• β: 108.536 ± 0.004°
• γ: 90°
• Cell volume: 2709 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.1286
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No