Information card for entry 4324901

Structure parameters

• Formula: C44 H63 N2 O4 Y
• Calculated formula: C44 H63 N2 O4 Y
• SMILES: [Y]12(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)([O](c3c(N1)cccc3)C)[O](c1c([NH2]2)cccc1)C
• Title of publication: Activation of Carbodiimide and Transformation with Amine to Guanidinate Group by Ln(OAr)3(THF)2 (Ln: Lanthanide and Yttrium) and Ln(OAr)3(THF)2 as a Novel Precatalyst for Addition of Amines to Carbodiimides: Influence of Aryloxide Group
• Authors of publication: Yang Cao; Zhu Du; Wenbo Li; Junmei Li; Yong Zhang; Fan Xu; Qi Shen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3729 - 3737
• a: 14.7013 ± 0.0017 Å
• b: 17.9628 ± 0.0016 Å
• c: 16.839 ± 0.0018 Å
• α: 90°
• β: 110.551 ± 0.003°
• γ: 90°
• Cell volume: 4163.8 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No