Information card for entry 7709965

Structure parameters

• Chemical name: S-2-I
• Formula: C6 H14 I3 N Pb0.5
• Calculated formula: C5 H14 I3 N2 Pb0.5
• Title of publication: Methylpiperazine Based 0D Chiral Hybrid Lead Halides for Second Harmonic Generation
• Authors of publication: Jia, Xiaodi; Zheng, Yongshen; Cheng, Puxin; Han, Xiao; Xu, Liang; Xu, Jialiang
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.6367 ± 0.0003 Å
• b: 10.2416 ± 0.0003 Å
• c: 8.7513 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.85 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0188
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No