Information card for entry 4516021

Structure parameters

• Formula: C30 H39 Cl2 N3 O2 Ru
• Calculated formula: C30 H39 Cl2 N3 O2 Ru
• SMILES: [Ru]123456(Cl)([O]=C(Nc7c(C)cc(cc7C)C)CN7C=1N(CC)c1ccccc71)[c]1([cH]2[cH]5[c]6([cH]4[cH]31)C)C(C)C.[Cl-].O
• Title of publication: Cyanosilylation of Aromatic Aldehydes by Cationic Ruthenium(II) Complexes of Benzimidazole-Derived O-Functionalized N-Heterocyclic Carbenes at Ambient Temperature under Solvent-Free Conditions.
• Authors of publication: Kumar, Dharmendra; Prakasham, A. P.; Das, Sharmistha; Datta, Anindya; Ghosh, Prasenjit
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 1922 - 1938
• a: 9.9088 ± 0.0002 Å
• b: 11.7379 ± 0.0002 Å
• c: 14.6956 ± 0.0003 Å
• α: 109.254 ± 0.0019°
• β: 99.6774 ± 0.0018°
• γ: 107.508 ± 0.0018°
• Cell volume: 1469.48 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No