Information card for entry 7223337

Structure parameters

• Formula: C39 H11 Br4 F16 N O
• Calculated formula: C39 H11 Br4 F16 N O
• SMILES: Brc1c(c(c(c(c1F)F)c1c(c(c(Br)c(c1F)F)F)F)F)F.Brc1c(c(c(c(c1F)F)c1c(c(c(Br)c(c1F)F)F)F)F)F.c1(c2ccccc2)ncc(c2ccccc2)o1
• Title of publication: Molecular cocrystals of diphenyloxazole with tunable fluorescence, up-conversion emission and dielectric properties
• Authors of publication: Fan, Guoling; Yang, Xiaogang; Liang, Ruizheng; Zhao, Jingwen; Li, Shuzhen; Yan, Dongpeng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 240
• a: 7.8092 ± 0.0007 Å
• b: 12.7602 ± 0.0016 Å
• c: 19.323 ± 0.002 Å
• α: 97.533 ± 0.01°
• β: 92.737 ± 0.009°
• γ: 107.448 ± 0.009°
• Cell volume: 1813.3 ± 0.4 ų
• Cell temperature: 99.7 K
• Ambient diffraction temperature: 99.7 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No