Information card for entry 1575318

Structure parameters

• Formula: C6 H14 Br3 N Sn
• Calculated formula: C6 H14 Br3 N Sn
• Title of publication: Regulation of metal valence states for enhancing second harmonic generation performance of chiral tin halides.
• Authors of publication: Wang, Yue; Cheng, Puxin; Han, Wenqing; Guan, Junjie; Li, Quanwen; Wang, Zhihua; Wang, Peihan; Zheng, Yongshen; Xu, Jialiang
• Journal of publication: Materials horizons
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 9106 - 9113
• a: 9.8482 ± 0.0001 Å
• b: 8.2935 ± 0.0001 Å
• c: 15.0756 ± 0.0002 Å
• α: 90°
• β: 102.233 ± 0.002°
• γ: 90°
• Cell volume: 1203.36 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No