Information card for entry 4131504

Structure parameters

• Formula: C6 H14 I3 N2 Rb
• Calculated formula: C6 H14 I3 N2 Rb
• SMILES: [I-].[NH+]12CC[NH+](CC2)CC1.[Rb+].[I-].[I-]
• Title of publication: Precise Molecular Design of High-T_c 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI₃ (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane).
• Authors of publication: Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10897 - 10902
• a: 9.821 ± 0.002 Å
• b: 9.821 ± 0.002 Å
• c: 8.2067 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 685.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No