Information card for entry 4064098

Structure parameters

• Formula: C43 H77 B9 N5 O2 Y
• Calculated formula: C39 H69 B9 N5 O Y
• SMILES: [Y]123456([O]7CCCC7)(N=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)c7c(cccc7C(C)C)C(C)C)[N](C[C]7895[BH]5%104[BH]4%113[BH]3%122[BH]2%13%14[BH]%157([BH]78%10[BH]85%11[BH]432[BH]%13%1578)[C]69%12%14C[N]1(C)C)(C)C
• Title of publication: Synthesis and Structure of Rare-Earth-Metal Dicarbollide Complexes with an Imidazolin-2-iminato Ligand Featuring Very Short Metal−Nitrogen Bonds
• Authors of publication: Trambitas, Alexandra G.; Yang, Jingying; Melcher, Daniel; Daniliuc, Constantin G.; Jones, Peter G.; Xie, Zuowei; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1122
• a: 10.125 ± 0.005 Å
• b: 12.243 ± 0.005 Å
• c: 20.164 ± 0.009 Å
• α: 96.541 ± 0.008°
• β: 93.202 ± 0.008°
• γ: 106.821 ± 0.008°
• Cell volume: 2366.6 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No