Information card for entry 4064097

Structure parameters

• Formula: C45 H80 B9 Lu N4 O3
• Calculated formula: C41 H72 B9 Lu N4 O2
• SMILES: [Lu]12345(N=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)([N](CC[C]6784[BH]493[BH]3%102[BH]2%111[BH]1%12%13[BH]%147([BH]769[BH]643[BH]%1021[BH]%12%1476)[CH]58%11%13)(C)C)[O]1CCCC1.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: 10.1178 ± 0.0004 Å
• b: 11.6476 ± 0.0004 Å
• c: 21.4015 ± 0.001 Å
• α: 96.897 ± 0.004°
• β: 92.09 ± 0.004°
• γ: 98.288 ± 0.004°
• Cell volume: 2474.01 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No