Information card for entry 7060061

Structure parameters

• Formula: C28 H22 Br N O3 S
• Calculated formula: C28 H22 Br N O3 S
• Title of publication: D‒A type luminophores with a twisted molecular conformation constructed by phenoxazine and diphenylsulfone showing high contrast mechanofluorochromism
• Authors of publication: Zhou, Hongke; Zhang, Zhan; Liu, Xingliang; Xu, Defang; Zhang, Weidong; Fu, Shengjie; Feng, Xiucun; Huang, Qian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 17882 - 17890
• a: 9.9624 ± 0.0005 Å
• b: 13.4464 ± 0.0007 Å
• c: 19.3712 ± 0.001 Å
• α: 87.677 ± 0.004°
• β: 76.294 ± 0.005°
• γ: 73.02 ± 0.005°
• Cell volume: 2410 ± 0.2 ų
• Cell temperature: 293.51 ± 0.1 K
• Ambient diffraction temperature: 293.51 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No