Information card for entry 4064093

Structure parameters

• Formula: C37 H63 B9 N3 O2 Sc
• Calculated formula: C37 H63 B9 N3 O2 Sc
• SMILES: [Sc]1234([BH]567[BH]891[BH]1%102[BH]2%119[BH]968[BH]685[BH]5%12%13[BH]12([BH]%11965)[CH]3%10%12[CH]478%13)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 10.7349 ± 0.0002 Å
• b: 17.5335 ± 0.0004 Å
• c: 22.1591 ± 0.0004 Å
• α: 90°
• β: 100.874 ± 0.002°
• γ: 90°
• Cell volume: 4095.9 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No