Information card for entry 1554450

Structure parameters

• Formula: C27 H31 I N2 Ru
• Calculated formula: C27 H31 I N2 Ru
• SMILES: [Ru]123456(I)(c7c(N8C=1N(c1c8cc(c(c1)C)C)C(C)C)ccc(c7)CC)[cH]1[cH]3[cH]5[cH]4[cH]6[c]21C
• Title of publication: Efficient and phosphine-free bidentate N-heterocyclic carbene/ruthenium catalytic systems for the dehydrogenative amidation of alcohols and amines
• Authors of publication: Wu, Xuan-Jun; Wang, Hua-Jing; Yang, Zhao-Qi; Tang, Xiao-Sheng; Yuan, Ye; Su, Wei; Chen, Cheng; Verpoort, Francis
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 563
• a: 15.329 ± 0.002 Å
• b: 7.7727 ± 0.001 Å
• c: 21.254 ± 0.003 Å
• α: 90°
• β: 95.269 ± 0.002°
• γ: 90°
• Cell volume: 2521.7 ± 0.6 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: 0.0375
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No