Information card for entry 7001595

Structure parameters

• Formula: C23 H31 I N2 Ru
• Calculated formula: C23 H31 I N2 Ru
• SMILES: I[Ru]123456(=C7N(c8ccccc8)CCN7C(C)(C)C1)[c]1(C)[cH]2[cH]3[c]4([cH]5[cH]61)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: 14.538 ± 0.003 Å
• b: 9.827 ± 0.002 Å
• c: 15.987 ± 0.003 Å
• α: 90°
• β: 101.1 ± 0.03°
• γ: 90°
• Cell volume: 2241.3 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No