Information card for entry 7001590

Structure parameters

• Formula: C18 H27 I N2 Ru
• Calculated formula: C18 H27 I N2 Ru
• SMILES: [Ru]123456(I)([c]7(C)[cH]1[cH]2[c]3([cH]4[cH]57)C(C)C)=C1N(C=CN1C(C6)(C)C)C
• Title of publication: The intramolecular sp2 and sp3 C‒H bond activation of (p-cymene)ruthenium(ii) N-heterocyclic carbene complexes
• Authors of publication: Zhang, Congying; Zhao, Yang; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5182 - 5189
• a: 13.331 ± 0.002 Å
• b: 8.5497 ± 0.0015 Å
• c: 17.376 ± 0.003 Å
• α: 90°
• β: 102.401 ± 0.003°
• γ: 90°
• Cell volume: 1934.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No