Information card for entry 4082371

Structure parameters

• Formula: C26 H42 I N6 Ta
• Calculated formula: C26 H40 I N6 Ta
• SMILES: [Ta]12(I)(=C3N(C=CN3CCCC)c3cccc(c13)N1C=2N(C=C1)CCCC)(=NC(C)(C)C)[NH](C)C
• 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: 14.318 ± 0.0005 Å
• b: 14.0456 ± 0.0004 Å
• c: 14.6775 ± 0.0004 Å
• α: 90°
• β: 95.171 ± 0.001°
• γ: 90°
• Cell volume: 2939.7 ± 0.15 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: 0.1503
• Residual factor for significantly intense reflections: 0.1444
• Weighted residual factors for significantly intense reflections: 0.3719
• Weighted residual factors for all reflections included in the refinement: 0.396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.501
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No