Information card for entry 4086662

Structure parameters

• Formula: C48 H56 B2 I2 N8 Th
• Calculated formula: C48 H56 B2 I2 N8 Th
• SMILES: C12N(C=CN1[BH2]N3C(N(C=C3)c3c(cc(cc3C)C)C)=[Th]3=2(=C2N(C=CN2[BH2]N2C=3N(C=C2)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(I)I)c1c(cc(cc1C)C)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: 20.2137 ± 0.0006 Å
• b: 14.9538 ± 0.0004 Å
• c: 32.5624 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9842.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No