Information card for entry 7219042

Structure parameters

• Formula: C27 H32 Cl2 N2 Ru
• Calculated formula: C27 H32 Cl2 N2 Ru
• SMILES: [Ru]12345(Cl)(Cl)(=C6N(c7ccccc7N6C(C)C)Cc6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
• Title of publication: Benzimidazolin-2-ylidene N-heterocyclic Carbene complexes of Ruthenium as a Simple Catalyst for the N-alkylation of Amines using Alcohols and Diols
• Authors of publication: Seayad, Abdul M.; Shan, Siah Pei; Xiaoke, Xie; Gnanaprakasam, Boopathy; Dang, Tuan T.; Ramalingam, Balamurugan; Huynh, Han Vinh
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.388 ± 0.004 Å
• b: 12.257 ± 0.004 Å
• c: 16.757 ± 0.006 Å
• α: 90°
• β: 102.776 ± 0.006°
• γ: 90°
• Cell volume: 2481.4 ± 1.4 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: 0.0383
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No