Information card for entry 2017644

Structure parameters

• Chemical name: 5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)-4<i>H</i>-1-benzopyran-4-one
• Formula: C15 H F9 O2
• Calculated formula: C15 H F9 O2
• SMILES: o1c(cc(=O)c2c1c(c(c(c2F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Fully and partially fluorinated flavone derivatives
• Authors of publication: Hori, Akiko; Naganuma, Kohei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o256 - o259
• a: 6.2221 ± 0.0007 Å
• b: 25.234 ± 0.003 Å
• c: 8.4624 ± 0.0009 Å
• α: 90°
• β: 95.355 ± 0.001°
• γ: 90°
• Cell volume: 1322.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes