Information card for entry 1562460

Structure parameters

• Formula: C36 H48 B4 N16 Th
• Calculated formula: C36 H48 B4 N16 Th
• SMILES: [Th]123456(=C7N8C=CN7[B](N7C=3N(CN3C=2N([B](N2C=1N(C=C2)C8)(C)C)C=C3)C=C7)(C)C)=C1N2CN3C=4N([B](N4C=5N(CN5C=6N([B](N1C=C2)(C)C)C=C5)C=C4)(C)C)C=C3
• Title of publication: Actinide tetra-N-heterocyclic carbene ‘sandwiches’
• Authors of publication: DeJesus, Joseph F.; Kerr, Ryan W. F.; Penchoff, Deborah A.; Carroll, Xian B.; Peterson, Charles C.; Arnold, Polly L.; Jenkins, David M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 18.388 ± 0.003 Å
• b: 11.1669 ± 0.0016 Å
• c: 22.459 ± 0.003 Å
• α: 90°
• β: 94.007 ± 0.005°
• γ: 90°
• Cell volume: 4600.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No