Information card for entry 7223334

Structure parameters

• Formula: C36 H24 Cl2 N2 O6
• Calculated formula: C36 H24 Cl2 N2 O6
• SMILES: c1(ncc(o1)c1ccccc1)c1ccccc1.O=C1C(=C(C(=O)C(=C1Cl)O)Cl)O.c1c(c2ccccc2)oc(n1)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: 4.6752 ± 0.0006 Å
• b: 16.257 ± 0.003 Å
• c: 19.332 ± 0.005 Å
• α: 90°
• β: 92.278 ± 0.019°
• γ: 90°
• Cell volume: 1468.2 ± 0.5 ų
• Cell temperature: 99.3 K
• Ambient diffraction temperature: 99.3 K
• Number of distinct elements: 5
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No