Information card for entry 4082373

Structure parameters

• Chemical name: TH-6-116
• Formula: C24 H38 I N8 Ta
• Calculated formula: C24 H38 I N8 Ta
• SMILES: [Ta]12(I)(N(C)C)(=NC(C)(C)C)c3c(N4N=CN(C=14)CCCC)cccc3N1N=CN(C=21)CCCC
• Title of publication: Synthesis, Characterization, and X-ray Molecular Structure of Tantalum CCC-N-Heterocyclic Carbene (CCC-NHC) Pincer Complexes with Imidazole- and Triazole-Based Ligands
• Authors of publication: Helgert, Theodore R.; Hollis, T. Keith; Oliver, Allen G.; Valle, Henry U.; Wu, Yunshan; Webster, Charles Edwin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 952
• a: 10.6851 ± 0.0012 Å
• b: 10.9572 ± 0.0012 Å
• c: 24.299 ± 0.003 Å
• α: 89.884 ± 0.001°
• β: 84.039 ± 0.001°
• γ: 86.73 ± 0.001°
• Cell volume: 2824.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.13 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: 0.0252
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1452
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No