Information card for entry 1554449

Structure parameters

• Formula: C30 H37 I N2 Ru
• Calculated formula: C30 H37 I N2 Ru
• SMILES: [Ru]123456(I)(=C7N(c8cc(c(cc8N7c7c1cc(cc7)CC)C)C)C(C)C)[cH]1[cH]2[c]5([cH]6[cH]4[c]31C)C(C)C
• 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: 12.2395 ± 0.0019 Å
• b: 14.363 ± 0.002 Å
• c: 18.399 ± 0.003 Å
• α: 89.442 ± 0.003°
• β: 89.312 ± 0.002°
• γ: 88.419 ± 0.003°
• Cell volume: 3232.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No