Information card for entry 1564605

Structure parameters

• Formula: C18 H28 Br4 Cd N2
• Calculated formula: C18 H28 Br4 Cd N2
• SMILES: [Cd](Br)(Br)([Br-])[Br-].[NH3+]CCCc1ccccc1.C(C[NH3+])Cc1ccccc1
• Title of publication: Multifunctional molecular ferroelectric with Chiral feature, High Curie Temperature, Large Spontaneous Polarization and Photoluminescence: (C9H14N)2CdBr4
• Authors of publication: Li, Yu-Kong; Lai, Yuan Yuan; Ying, Ting-Ting; Han, Ding-Chong; Tan, Yu-Hui; Tang, Yun Zhi; Du, Peng-Kang; Zhang, Hao
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.1342 ± 0.0006 Å
• b: 7.895 ± 0.0004 Å
• c: 13.9106 ± 0.0007 Å
• α: 90°
• β: 96.953 ± 0.002°
• γ: 90°
• Cell volume: 1213.81 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0898
• 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