Information card for entry 4003441

Structure parameters

• Formula: C10 H17 Br Cd N4 S3
• Calculated formula: C9.98 Br Cd 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: 9.8431 ± 0.0014 Å
• b: 9.8431 ± 0.0014 Å
• c: 10.8128 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 907.3 ± 0.2 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 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: 0.4592
• Residual factor for significantly intense reflections: 0.3351
• Weighted residual factors for significantly intense reflections: 0.5509
• Weighted residual factors for all reflections included in the refinement: 0.5691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No