Information card for entry 7014462

Structure parameters

• Formula: C12 H10 Br I3 N2 Pb
• Calculated formula: C12 H10 Br I3 N2 Pb
• Title of publication: Inorganic-organic hybrid compounds based on face-sharing octahedral [PbI(3)](∞) chains: self-assemblies, crystal structures, and ferroelectric, photoluminescence properties.
• Authors of publication: Duan, Hai-Bao; Zhao, Hai-Rong; Ren, Xiao-Ming; Zhou, Hong; Tian, Zheng-Fang; Jin, Wan-Qin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 1672 - 1683
• a: 13.8838 ± 0.0005 Å
• b: 16.4673 ± 0.0006 Å
• c: 7.8911 ± 0.0003 Å
• α: 90°
• β: 90.357 ± 0.003°
• γ: 90°
• Cell volume: 1804.1 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2537
• Weighted residual factors for all reflections included in the refinement: 0.2571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No