Information card for entry 2017674

Structure parameters

• Chemical name: 4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine
• Formula: C16 H14 F6 N2 O2
• Calculated formula: C16 H14 F6 N2 O2
• SMILES: FC(COCc1ccnc(c1)c1nccc(c1)COCC(F)(F)F)(F)F
• Title of publication: 4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine
• Authors of publication: Lu, Norman; Tu, Wen-Han; Wu, Zong-Wei; Wen, Yuh-Sheng; Liu, Ling-Kang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o289 - o291
• a: 12.9726 ± 0.0009 Å
• b: 4.7485 ± 0.0003 Å
• c: 14.1782 ± 0.001 Å
• α: 90°
• β: 116.309 ± 0.003°
• γ: 90°
• Cell volume: 782.91 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes