Information card for entry 7123699

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: 10.2216 ± 0.0005 Å
• b: 13.3718 ± 0.0007 Å
• c: 10.6974 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.13 ± 0.13 ų
• Cell temperature: 337.95 ± 0.1 K
• Ambient diffraction temperature: 337.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P m c n
• Hall space group symbol: -P 2n 2a
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No