Information card for entry 4086661

Structure parameters

• Formula: C48 H56 B2 Li2 N8
• Calculated formula: C48 H56 B2 Li2 N8
• SMILES: N12C=CN(C31[Li](=C1N(c4c(cc(cc4C)C)C)C=CN1[BH]2)C12N(c4c(C)cc(cc4C)C)C=CN1[BH2]N1C(N(c4c(cc(cc4C)C)C)C=C1)=[Li]32)c1c(C)cc(cc1C)C
• Title of publication: A New Supporting Ligand in Actinide Chemistry Leads to Reactive Bis(NHC)borate-Supported Thorium Complexes
• Authors of publication: Garner, Mary E.; Hohloch, Stephan; Maron, Laurent; Arnold, John
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2915
• a: 23.7934 ± 0.0007 Å
• b: 9.936 ± 0.0003 Å
• c: 19.818 ± 0.0006 Å
• α: 90°
• β: 97.451 ± 0.001°
• γ: 90°
• Cell volume: 4645.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No