Information card for entry 4070161

Structure parameters

• Formula: C19 H16 N4 O2
• Calculated formula: C19 H16 N4 O2
• SMILES: n1c(NC(=O)N(c2ccccc2)C(=O)Nc2ccccc2)cccc1
• 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: 12.619 ± 0.005 Å
• b: 8.303 ± 0.003 Å
• c: 16.471 ± 0.007 Å
• α: 90°
• β: 94.458 ± 0.005°
• γ: 90°
• Cell volume: 1720.5 ± 1.2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No