Information card for entry 7123700

Structure parameters

• Formula: C7 H12 Cd N3 P S3
• Calculated formula: C7 H12 Cd 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: 10.287 ± 0.002 Å
• b: 13.299 ± 0.003 Å
• c: 10.788 ± 0.002 Å
• α: 90°
• β: 95.07 ± 0.03°
• γ: 90°
• Cell volume: 1470.1 ± 0.5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.1239
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No