Information card for entry 4064099

Structure parameters

• Formula: C40 H70 B9 N4 O2 Y
• Calculated formula: C36 H62 B9 N4 O Y
• SMILES: [Y]123456([O](CC[C]7896[BH]6%104[BH]4%113[BH]3%122[BH]2%13%14[BH]%157([BH]78%10[BH]86%11[BH]432[BH]%13%1578)[C]59%12%14CC[N]1(C)C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)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: 38.348 ± 0.006 Å
• b: 17.036 ± 0.003 Å
• c: 17.959 ± 0.003 Å
• α: 90°
• β: 116.138 ± 0.004°
• γ: 90°
• Cell volume: 10533 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No