Information card for entry 4003447

Structure parameters

• Formula: C10 H17 Cd Cl N4 S3
• Calculated formula: C10 H17 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: 18.4818 ± 0.0012 Å
• b: 17.0544 ± 0.0011 Å
• c: 10.8438 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3417.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No