Information card for entry 7241106

Structure parameters

• Formula: C26 H16 Br N O2
• Calculated formula: C26 H16 Br N O2
• SMILES: BrC1=C(C(C(=C(O1)c1oc2c(c1)cccc2)c1ccccc1)c1ccccc1)C#N
• Title of publication: Synthesis, photophysical and mechanochromic properties of novel 2,3,4,6-tetraaryl-4H-pyran derivatives
• Authors of publication: Xie, Yufeng; Wang, Zhiqiang; Liu, Xiaoqing; Liu, Miaochang; Lei, Yunxiang; Zhou, Yun-Bing; Gao, Wenxia; Huang, Xiaobo; Wu, Huayue
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.6941 ± 0.0003 Å
• b: 18.5267 ± 0.0005 Å
• c: 11.897 ± 0.0003 Å
• α: 90°
• β: 100.254 ± 0.001°
• γ: 90°
• Cell volume: 2102.57 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No