Information card for entry 4086665

Structure parameters

• Formula: C73 H74 B2 N10 O Th
• Calculated formula: C73 H74 B2 N10 O Th
• SMILES: [Th]1234(O[C@@H](c5c6c(cc7c5cccc7)cccc6)[C@H]5N1C(=CC=C5)c1[n]2cccc1)(=C1N(c2c(cc(cc2C)C)C)C=CN1[BH2]N1C=4N(c2c(cc(cc2C)C)C)C=C1)=C1N(C=CN1c1c(cc(cc1C)C)C)[BH2]N1C=3N(C=C1)c1c(cc(C)cc1C)C.[Th]1234(O[C@H](c5c6c(cc7c5cccc7)cccc6)[C@@H]5N1C(=CC=C5)c1[n]2cccc1)(=C1N(c2c(cc(cc2C)C)C)C=CN1[BH2]N1C=4N(c2c(cc(cc2C)C)C)C=C1)=C1N(C=CN1c1c(cc(cc1C)C)C)[BH2]N1C=3N(C=C1)c1c(cc(C)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: 12.6852 ± 0.0004 Å
• b: 22.5123 ± 0.0007 Å
• c: 21.9665 ± 0.0007 Å
• α: 90°
• β: 93.909 ± 0.002°
• γ: 90°
• Cell volume: 6258.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No