Information card for entry 4086663

Structure parameters

• Formula: C58 H64 B2 N10 Th
• Calculated formula: C58 H64 B2 N10 Th
• SMILES: [Th]123([n]4c(c5[n]1cccc5)cccc4)(=C1N(c4c(cc(cc4C)C)C)C=CN1[BH2]N1C=CN(c4c(C)cc(cc4C)C)C=31)=C1N(C=CN1c1c(cc(cc1C)C)C)[BH2]N1C=CN(c3c(C)cc(cc3C)C)C=21
• 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: 13.337 ± 0.005 Å
• b: 13.877 ± 0.005 Å
• c: 15.45 ± 0.006 Å
• α: 85.758 ± 0.018°
• β: 84.307 ± 0.017°
• γ: 68.948 ± 0.016°
• Cell volume: 2653.2 ± 1.7 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No