Information card for entry 4117394

Structure parameters

• Formula: C27 H36 Cl P2 Ta
• Calculated formula: C27 H36 Cl P2 Ta
• SMILES: [Ta]12([P](C)(C)C)([P](C)(C)C)(Cl)(C)c3c(cccc3c3c2cc(cc3)C)c2c1cc(cc2)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: 26.179 ± 0.003 Å
• b: 13.3008 ± 0.0015 Å
• c: 16.988 ± 0.002 Å
• α: 90°
• β: 117.349 ± 0.002°
• γ: 90°
• Cell volume: 5254.1 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No