Information card for entry 7223335

Structure parameters

• Formula: C36 H22 Br2 F4 N2 O2
• Calculated formula: C36 H22 Br2 F4 N2 O2
• SMILES: c1ccccc1c1cnc(o1)c1ccccc1.Brc1c(F)c(F)c(Br)c(F)c1F.c1ccccc1c1cnc(o1)c1ccccc1
• 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: 5.7528 ± 0.0005 Å
• b: 22.874 ± 0.008 Å
• c: 11.463 ± 0.006 Å
• α: 90°
• β: 97.874 ± 0.019°
• γ: 90°
• Cell volume: 1494.2 ± 1 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 6
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No