Information card for entry 4117392

Structure parameters

• Formula: C20 H17 I
• Calculated formula: C20 H17 I
• SMILES: Ic1c(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: 7.5927 ± 0.0005 Å
• b: 19.6428 ± 0.0013 Å
• c: 21.5544 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3214.7 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No