Information card for entry 7123698

Structure parameters

• Formula: C7 H11 Cd F N3 P S3
• Calculated formula: C7 H11 Cd F N3 P S3
• Title of publication: H/F substituted perovskite compounds with above-room-temperature ferroelasticity: [(CH3)4P][Cd(SCN)3] and [(CH3)3PCH2F][Cd(SCN)3]
• Authors of publication: Cao, Ying-jie; Zhou, Lin; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.3715 ± 0.0003 Å
• b: 13.1559 ± 0.0004 Å
• c: 10.7808 ± 0.0003 Å
• α: 90°
• β: 97.025 ± 0.003°
• γ: 90°
• Cell volume: 1459.96 ± 0.07 ų
• Cell temperature: 292.99 ± 0.1 K
• Ambient diffraction temperature: 292.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No