Information card for entry 2225847

Structure parameters

• Chemical name: 3,3,4,4-Tetrafluoro-2,3,4,5-tetrahydro-1,6-benzodioxocine-8-carbaldehyde
• Formula: C11 H8 F4 O3
• Calculated formula: C11 H8 F4 O3
• SMILES: FC1(F)C(F)(F)COc2ccc(cc2OC1)C=O
• Title of publication: 3,3,4,4-Tetrafluoro-2,3,4,5-tetrahydro-1,6-benzodioxocine-8-carbaldehyde
• Authors of publication: Zeng, Zhuo; Zhong, Jun-Wen; Wang, Hui; Wang, Jin; Cao, Wan-Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1137
• a: 9.142 ± 0.005 Å
• b: 11.4935 ± 0.0014 Å
• c: 10.928 ± 0.01 Å
• α: 90°
• β: 104.109 ± 0.015°
• γ: 90°
• Cell volume: 1113.6 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1125
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes