Information card for entry 4064096

Structure parameters

• Formula: C45 H80 B9 N4 O3 Y
• Calculated formula: C41 H72 B9 N4 O2 Y
• SMILES: [Y]12345([O]6CCCC6)(N=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)[N](CC[C]6781[CH]192[BH]2%103[BH]3%114[BH]456[BH]563[BH]374[BH]481[BH]192[BH]%10%115[BH]6341)(C)C.O1CCCC1
• 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: 10.1838 ± 0.0004 Å
• b: 11.7374 ± 0.0004 Å
• c: 21.4661 ± 0.0008 Å
• α: 96.415 ± 0.003°
• β: 92.025 ± 0.003°
• γ: 98.546 ± 0.003°
• Cell volume: 2517.97 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1036
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No