Information card for entry 4003445

Structure parameters

• Formula: C10 H17 Cd Cl N4 S3
• Calculated formula: C9.98 Cd Cl N4 S3
• Title of publication: One-Dimensional Cadmium Thiocyanate Perovskite Ferroelastics Tuned by Halogen Substitution
• Authors of publication: He, Lei; Zhou, Lin; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• a: 9.7644 ± 0.0014 Å
• b: 9.7644 ± 0.0014 Å
• c: 10.8126 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 892.8 ± 0.2 ų
• Cell temperature: 360 ± 2 K
• Ambient diffraction temperature: 360 ± 2 K
• Number of distinct elements: 6
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.2315
• Residual factor for significantly intense reflections: 0.1876
• Weighted residual factors for significantly intense reflections: 0.3751
• Weighted residual factors for all reflections included in the refinement: 0.3811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.519
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No