Information card for entry 4070162

Structure parameters

• Formula: C31 H40 N4 O2
• Calculated formula: C31 H40 N4 O2
• SMILES: n1ccccc1NC(=O)N(c1c(cccc1C(C)C)C(C)C)C(=O)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Lanthanide-Induced Diinsertion of Isocyanates into the N−H Bond: Synthesis, Structure, and Reactivity of Organolanthanides Containing Diureido Ligands
• Authors of publication: Sun, Yan; Zhang, Zhengxing; Wang, Xu; Li, Xiaoqing; Weng, Linhong; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6320
• a: 9.01 ± 0.003 Å
• b: 35.705 ± 0.011 Å
• c: 9.73 ± 0.003 Å
• α: 90°
• β: 109.797 ± 0.005°
• γ: 90°
• Cell volume: 2945.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1539
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No