Information card for entry 1519399

Structure parameters

• Formula: C10 H6 F4 O4
• Calculated formula: C10 H6 F4 O4
• SMILES: Fc1c(F)c(c(F)c(F)c1C(=O)OC)C(=O)OC
• Title of publication: Crystallization-induced dual emission from metal- and heavy atom-free aromatic acids and esters
• Authors of publication: Gong, Yongyang; Zhao, Lifang; Peng, Qian; Fan, Di; Yuan, Wang Zhang; Zhang, Yongming; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4438
• a: 6.332 ± 0.006 Å
• b: 4.701 ± 0.005 Å
• c: 17.423 ± 0.016 Å
• α: 90°
• β: 95.605 ± 0.015°
• γ: 90°
• Cell volume: 516.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No