Information card for entry 4070152

Structure parameters

• Formula: C31 H29 Er N4 O2
• Calculated formula: C31 H29 Er N4 O2
• SMILES: [Er]123456789%10([n]%11c(N1C(=O)N(c1ccccc1)C(Nc1ccccc1)=[O]2)cccc%11)([cH]1[c]%10([cH]5[cH]4[cH]31)C)[c]1([cH]6[cH]7[cH]8[cH]91)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: 10.386 ± 0.004 Å
• b: 9.051 ± 0.003 Å
• c: 14.676 ± 0.005 Å
• α: 90°
• β: 103.635 ± 0.004°
• γ: 90°
• Cell volume: 1340.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No