Information card for entry 4064095

Structure parameters

• Formula: C37 H64 B9 N4 O Sc
• Calculated formula: C37 H64 B9 N4 O Sc
• SMILES: [Sc]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%105[BH]5%114[BH]436[BH]368[BH]879[BH]712[BH]1%10%11[BH]543[BH]6871)(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: 13.9306 ± 0.0004 Å
• b: 15.8819 ± 0.0004 Å
• c: 18.9486 ± 0.0004 Å
• α: 90°
• β: 98.464 ± 0.002°
• γ: 90°
• Cell volume: 4146.61 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No