Information card for entry 1574583

Structure parameters

• Formula: C53 H47 Br2 N3 O4
• Calculated formula: C53 H47 Br2.0005 N3 O4
• Title of publication: Multiple stimulus modulated organic crystal polymorphs with tunable luminescence behavior
• Authors of publication: Zhou, Qian; Feng, Mingxia; Shi, Caihong; Qian, Mengqiu; Ma, Xiurong; He, Runying; Meng, Xian; Shi, Yonggang; Cao, Qiue; Zheng, Liyan
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9988 - 9997
• a: 38.3843 ± 0.0011 Å
• b: 7.1312 ± 0.0002 Å
• c: 33.4701 ± 0.0007 Å
• α: 90°
• β: 97.967 ± 0.003°
• γ: 90°
• Cell volume: 9073.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No