Information card for entry 7001593

Structure parameters

• Formula: C20 H23 I N2 Ru
• Calculated formula: C20 H23 I N2 Ru
• SMILES: [Ru]123456(I)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C(C)C)C)c1ccccc1N1C=CN(C=61)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: 7.729 ± 0.003 Å
• b: 14.184 ± 0.006 Å
• c: 17.532 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1922 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No