Information card for entry 1566720

Structure parameters

• Formula: C20 H56 Ag Bi Br8 N4
• Calculated formula: C20 H56 Ag Bi Br8 N4
• SMILES: C(C(C)(C)C)[NH3+].C(C[NH3+])(C)(C)C.[Ag](Br)[Br-].[Bi](Br)([Br-])([Br-])(Br)([Br-])Br.C(C(C)(C)C)[NH3+].C(C[NH3+])(C)(C)C
• Title of publication: The construction of a two-dimensional organic-inorganic hybrid double perovskite ferroelastic with high Tc and narrow band gap
• Authors of publication: Su, Chang-Yuan; Yao, Yefeng; Zhang, Zhixu; Wang, Ying; Chen, Ming; Huang, Pei-Zhi; Zhang, Yi; Qiao, Wencheng; Fu, Da-Wei
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.4797 ± 0.0006 Å
• b: 8.7683 ± 0.0006 Å
• c: 13.9411 ± 0.0009 Å
• α: 73.253 ± 0.003°
• β: 88.908 ± 0.003°
• γ: 87.415 ± 0.003°
• Cell volume: 991.56 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.2828
• Weighted residual factors for all reflections included in the refinement: 0.3188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No