Information card for entry 4117388

Structure parameters

• Formula: C32 H39 P2 Ta
• Calculated formula: C32 H39 P2 Ta
• SMILES: [Ta]1234567([P](C)(C)C)([P](C)(C)C)([cH]8[cH]1[cH]2[cH]3[cH]4[cH]58)c1c(cccc1c1c7cc(cc1)C)c1c6cc(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: 9.311 ± 0.003 Å
• b: 11.161 ± 0.004 Å
• c: 14.008 ± 0.005 Å
• α: 90.704 ± 0.004°
• β: 97.034 ± 0.004°
• γ: 111.539 ± 0.004°
• Cell volume: 1341.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0191
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No