Information card for entry 7225840

Structure parameters

• Formula: C17 H8 F4 I2 O2
• Calculated formula: C17 H8 F4 I2 O2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.c1cc2C(=O)C=C(C)C(=O)c2cc1
• Title of publication: Greener solid-state synthesis: stereo-selective [2 + 2] photodimerization of vitamin K3controlled by halogen bonding
• Authors of publication: Zhu, Bingqing; Wang, Jian-Rong; Zhang, Qi; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6327
• a: 17.0631 ± 0.0012 Å
• b: 4.1837 ± 0.0003 Å
• c: 24.5252 ± 0.0019 Å
• α: 90°
• β: 100.088 ± 0.005°
• γ: 90°
• Cell volume: 1723.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No