Information card for entry 8106442

Structure parameters

• Chemical name: (Z)-6-methoxy-2-(2,2,2-trifluoro-1-hydroxyethylidene)-2,3-dihydro-1H-inden- 1-one
• Formula: C12 H9 F3 O3
• Calculated formula: C12 H9 F3 O3
• Title of publication: Crystal structure of (Z)-6-methoxy-2-(2,2,2-trifluoro-1-hydroxyethylidene)-2,3-dihydro-1H-inden-1-one, C12H6F6O3
• Authors of publication: Xing, DongYe; Hou, YanJun; Chu, WenYi; Sun, ZhiZhong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 89 - 90
• a: 9.4332 ± 0.0009 Å
• b: 15.5668 ± 0.0016 Å
• c: 7.6825 ± 0.0008 Å
• α: 90°
• β: 102.834 ± 0.0011°
• γ: 90°
• Cell volume: 1099.95 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No