Information card for entry 4083107

Structure parameters

• Formula: C86 H114 Cl Er2 N13 Si6
• Calculated formula: C86 H114 Cl Er2 N13 Si6
• SMILES: c1ccccc1CN1C=CN2C1=[Er]134(=C5N(Cc6ccccc6)C=CN5c5cc(ccc5N3c3ccc(cc3N3C=CN(C=13)Cc1ccccc1)C)C)=C1N(c3c(ccc(c3)C)N4c3c2cc(cc3)C)C=CN1Cc1ccccc1.C[Si](C)(C)N([Er](Cl)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C
• Title of publication: CNC-Pincer Rare-Earth Metal Amido Complexes with a Diarylamido Linked Biscarbene Ligand: Synthesis, Characterization, and Catalytic Activity
• Authors of publication: Gu, Xiaoxia; Zhu, Xiancui; Wei, Yun; Wang, Shaowu; Zhou, Shuangliu; Zhang, Guangchao; Mu, Xiaolong
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2372
• a: 19.8629 ± 0.0011 Å
• b: 20.9829 ± 0.0012 Å
• c: 26.5792 ± 0.0015 Å
• α: 90°
• β: 105.963 ± 0.001°
• γ: 90°
• Cell volume: 10650.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1274
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No