Information card for entry 7115358

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: o1c2c(nc1c1ccc(/N=C/c3c(O)cccc3)cc1)cccc2
• Title of publication: Novel highly emissive H-aggregates with aggregate fluorescence change in a phenylbenzoxazole-based system
• Authors of publication: Lianke Wang; Yanfang Shen; Mingdi Yang; Xiuzhen Zhang; Weinan Xu; Qiuju Zhu; Jieying Wu; Yupeng Tian; Hongping Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8723
• a: 26.467 ± 0.005 Å
• b: 4.692 ± 0.005 Å
• c: 12.387 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.332 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1508.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No