Information card for entry 4070155

Structure parameters

• Formula: C30 H27 N4 O2 Y
• Calculated formula: C30 H27 N4 O2 Y
• SMILES: [Y]123456789%10([n]%11ccc(cc%11N1C(=O)N(c1ccccc1)C(Nc1ccccc1)=[O]2)C)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]%10[cH]91
• 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: 16.159 ± 0.006 Å
• b: 8.65 ± 0.003 Å
• c: 19.268 ± 0.007 Å
• α: 90°
• β: 104.327 ± 0.005°
• γ: 90°
• Cell volume: 2609.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No