Information card for entry 2243005

Structure parameters

• Chemical name: 4-[(6-Bromonaphthalen-2-yl)oxy]-2,3,5,6-tetrafluoropyridine
• Formula: C15 H6 Br F4 N O
• Calculated formula: C15 H6 Br F4 N O
• SMILES: Brc1ccc2cc(Oc3c(F)c(F)nc(F)c3F)ccc2c1
• Title of publication: Crystal structures and Hirshfeld surface analysis of a series of 4-<i>O</i>-arylperfluoropyridines
• Authors of publication: Peloquin, Andrew J.; Corley, Cynthia A.; Adas, Sonya K.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1102 - 1107
• a: 6.0135 ± 0.0003 Å
• b: 7.4994 ± 0.0004 Å
• c: 14.6318 ± 0.0007 Å
• α: 90°
• β: 101.401 ± 0.002°
• γ: 90°
• Cell volume: 646.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes