Information card for entry 4085844

Structure parameters

• Formula: C27 H38 N3 Ta
• Calculated formula: C27 H38 N3 Ta
• SMILES: [Ta](C)(N(C)C)(N(C)C)(N(C)C)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Synthesis, Structural Characterization, and Cyclometalation Chemistry of Tantalum Terphenyl Compounds
• Authors of publication: Sattler, Aaron; Parkin, Gerard
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1828
• a: 15.093 ± 0.003 Å
• b: 11.3005 ± 0.0019 Å
• c: 16.072 ± 0.003 Å
• α: 90°
• β: 111.135 ± 0.002°
• γ: 90°
• Cell volume: 2556.8 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No