Information card for entry 7709967

Structure parameters

• Chemical name: rac-2-I
• Formula: C5 H14 I3 N3.5 O0.25 Pb0.5
• Calculated formula: C5 H17 I3 N2 O1.5 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: 9.5613 ± 0.0002 Å
• b: 10.081 ± 0.0002 Å
• c: 15.1805 ± 0.0003 Å
• α: 90°
• β: 106.42 ± 0.002°
• γ: 90°
• Cell volume: 1403.53 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No