Information card for entry 7115359

Structure parameters

• Formula: C24 H23 N3 O2
• Calculated formula: C24 H23 N3 O2
• SMILES: o1c(c2ccc(/N=C/c3ccc(N(CC)CC)cc3O)cc2)nc2c1cccc2
• 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: 7.516 ± 0.005 Å
• b: 9.49 ± 0.005 Å
• c: 27.807 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1983.4 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No