Information card for entry 4086666

Structure parameters

• Formula: C65 H71 B2 N11 Th
• Calculated formula: C65 H71 B2 N11 Th
• SMILES: [Th]123(=Nc4ccc(cc4)C)([n]4c(cccc4)c4[n]1cccc4)(=C1N(C=CN1[BH2]N1C=2N(C=C1)c1c(cc(C)cc1C)C)c1c(C)cc(cc1C)C)=C1N(c2c(C)cc(cc2C)C)C=CN1[BH2]N1C=3N(c2c(cc(C)cc2C)C)C=C1
• 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: 13.38 ± 0.003 Å
• b: 20.417 ± 0.005 Å
• c: 24.323 ± 0.006 Å
• α: 82.638 ± 0.005°
• β: 77.738 ± 0.006°
• γ: 70.971 ± 0.004°
• Cell volume: 6126 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No