Information card for entry 7131174

Structure parameters

• Formula: C16 H44 Bi2 Br9 N P2
• Calculated formula: C16 H44 Bi2 Br9 N P2
• SMILES: [Bi]12([Br][Bi]([Br]1)([Br]2)(Br)(Br)Br)(Br)(Br)Br.[P+](C)(CCC)(C)C.[P+](C)(CCC)(C)C.[NH3+]CCCC
• Title of publication: Increasing the ferroelastic phase transition temperature of hybrid perovskites through a mixed phosphonium and ammonium cation strategy.
• Authors of publication: Mu, Jie; Xu, Ke; He, Lei; Xu, Yan; Yin, Ti-Jian; Men, Jin-Tao; Ye, Qiong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 1209 - 1212
• a: 23.4595 ± 0.0007 Å
• b: 8.4198 ± 0.0002 Å
• c: 19.339 ± 0.0006 Å
• α: 90°
• β: 94.7 ± 0.003°
• γ: 90°
• Cell volume: 3807.08 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1769
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No