Information card for entry 1554098

Structure parameters

• Formula: C26 H23 Br N2 O4
• Calculated formula: C26 H23 Br N2 O4
• SMILES: Brc1ccc(C2N(C(=C(CN2c2ccccc2)C(=O)OC)C(=O)OC)c2ccccc2)cc1
• Title of publication: Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers
• Authors of publication: Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 45
• Pages of publication: 25503
• a: 10.863 ± 0.004 Å
• b: 11.675 ± 0.004 Å
• c: 19.581 ± 0.007 Å
• α: 90°
• β: 77.94 ± 0.005°
• γ: 90°
• Cell volume: 2428.6 ± 1.5 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.1965
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No