Information card for entry 7249987

Structure parameters

• Formula: C20 H20 Br2 N2 O2
• Calculated formula: C20 H20 Br2 N2 O2
• Title of publication: A photoluminescent second-order nonlinear optical molecular crystal with cold crystallization
• Authors of publication: Shen, Xin; Qi, Jun-Chao; Peng, Hang; Xia, Zhang-Tian; Bai, Yong-Ju; Chen, Hui-Ping; Wang, Zhen-Yu; Yang, Tian-En; Qin, Yan; Liao, Wei-Qiang
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 1381 - 1385
• a: 5.9191 ± 0.0003 Å
• b: 19.067 ± 0.0007 Å
• c: 9.0123 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.12 ± 0.09 ų
• Cell temperature: 298.01 ± 0.1 K
• Ambient diffraction temperature: 298.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No