Information card for entry 4086664

Structure parameters

• Formula: C75 H84 B2 N10 O2 Th
• Calculated formula: C75 H84 B2 N10 O2 Th
• SMILES: [Th]1234(OC(c5ccccc5)(C5N1C(=CC=C5)c1[n]2cccc1)c1ccccc1)(=C1N(c2c(C)cc(cc2C)C)C=CN1[BH2]N1C=CN(c2c(cc(cc2C)C)C)C=41)=C1N(C=CN1c1c(cc(cc1C)C)C)[BH2]N1C=3N(c2c(cc(cc2C)C)C)C=C1.O(CC)CC
• 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: 12.199 ± 0.0005 Å
• b: 13.0652 ± 0.0005 Å
• c: 23.3043 ± 0.0009 Å
• α: 83.817 ± 0.001°
• β: 87.104 ± 0.001°
• γ: 63.379 ± 0.001°
• Cell volume: 3301.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No