Information card for entry 7039690

Structure parameters

• Formula: C14 H16 F3 N O2
• Calculated formula: C14 H16 F3 N O2
• SMILES: FC(F)(F)C(=O)[O-].[NH2+]1CCC(=CC1)c1c(cccc1)C
• Title of publication: The use of organolithium reagents for the synthesis of 4-aryl-2-phenylpyridines and their corresponding iridium(iii) complexes.
• Authors of publication: Davidson, Ross; Hsu, Yu-Ting; Batchelor, Thomas; Yufit, Dmitry; Beeby, Andrew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11496 - 11507
• a: 6.3784 ± 0.0003 Å
• b: 9.463 ± 0.0006 Å
• c: 12.6226 ± 0.0006 Å
• α: 105.666 ± 0.005°
• β: 99.952 ± 0.004°
• γ: 106.901 ± 0.005°
• Cell volume: 675.27 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No