Information card for entry 7060060

Structure parameters

• Formula: C44 H36 N2 O4 S
• Calculated formula: C44 H36 N2 O4 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: 13.9869 ± 0.0006 Å
• b: 5.09616 ± 0.00015 Å
• c: 24.461 ± 0.0008 Å
• α: 90°
• β: 104.972 ± 0.004°
• γ: 90°
• Cell volume: 1684.38 ± 0.11 ų
• Cell temperature: 293.5 ± 0.1 K
• Ambient diffraction temperature: 293.5 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No