Information card for entry 4117389

Structure parameters

• Formula: C22 H23 Cl2 Ta
• Calculated formula: C22 H23 Cl2 Ta
• SMILES: [Ta](Cl)(Cl)(C)(C)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: A New Class of Transition Metal Pincer Ligand: Tantalum Complexes that Feature a [CCC] X3-Donor Array Derived from a Terphenyl Ligand
• Authors of publication: Aaron Sattler; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2355 - 2366
• a: 8.8509 ± 0.0009 Å
• b: 8.9422 ± 0.0009 Å
• c: 13.5025 ± 0.0013 Å
• α: 82.255 ± 0.001°
• β: 79.678 ± 0.001°
• γ: 80.406 ± 0.001°
• Cell volume: 1030.6 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No