Information card for entry 4082370

Structure parameters

• Formula: C25.831 H39.493 I1.085 N5.915 Ta
• Calculated formula: C25.8308 H39.4924 I1.0846 N5.9154 Ta
• 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: 14.3009 ± 0.0006 Å
• b: 14.0597 ± 0.0006 Å
• c: 14.6315 ± 0.0006 Å
• α: 90°
• β: 95.564 ± 0.002°
• γ: 90°
• Cell volume: 2928 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0455
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No