Information card for entry 7237600

Structure parameters

• Formula: C56 H52 N4 O4
• Calculated formula: C56 H52 N4 O4
• Title of publication: Photo-induced phosphorescence and mechanoluminescence switching in a simple purely organic molecule
• Authors of publication: Huang, Qiuqin; Mei, Xiaofei; Xie, Zongliang; Wu, Duobin; Yang, Shuming; Gong, Wenjing; Chi, Zhenguo; Lin, Zhenghuan; Ling, Qidan
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 2530
• a: 27.4577 ± 0.0012 Å
• b: 27.4577 ± 0.0012 Å
• c: 5.9843 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4511.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No