Information card for entry 4134256

Structure parameters

• Formula: C5 H16 Cl2 N2
• Calculated formula: C5 H16 Cl2 N2
• SMILES: [Cl-].[Cl-].[N+](CC[NH3+])(C)(C)C
• Title of publication: A Three-Dimensional Lead Halide Perovskite-Related Ferroelectric.
• Authors of publication: Zhang, Han-Yue; Song, Xian-Jiang; Cheng, Hao; Zeng, Yu-Ling; Zhang, Yi; Li, Peng-Fei; Liao, Wei-Qiang; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 5.6892 ± 0.0001 Å
• b: 7.0976 ± 0.0001 Å
• c: 11.5466 ± 0.0003 Å
• α: 76.351 ± 0.002°
• β: 82.677 ± 0.002°
• γ: 84.635 ± 0.002°
• Cell volume: 448.411 ± 0.016 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No