Information card for entry 4070148

Structure parameters

• Formula: C53 H73 Er N4 O5
• Calculated formula: C53 H73 Er N4 O5
• SMILES: [Er]123456789%10([O]=C(N(C(=O)N2c2[n]1cccc2)c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]%10[cH]9[cH]8[cH]71.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 13.17 ± 0.005 Å
• b: 9.994 ± 0.004 Å
• c: 40.012 ± 0.015 Å
• α: 90°
• β: 98.468 ± 0.005°
• γ: 90°
• Cell volume: 5209 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No