Information card for entry 7713336

Structure parameters

• Formula: C12 H32 Cd I4 N2
• Calculated formula: C12 H32 Cd I4 N2
• Title of publication: Methyl Regulation Triggers High-Temperature Ferroelastic Phase Transition
• Authors of publication: Zhang, Si-Yue; Zhang, Zhi-Cheng; Zhang, Tie; Ni, Hao-Fei; Zhang, Zhixu; Fu, Da-Wei; Lu, Hai-Feng
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.9568 ± 0.0002 Å
• b: 19.3258 ± 0.0003 Å
• c: 13.4592 ± 0.0002 Å
• α: 90°
• β: 100.675 ± 0.001°
• γ: 90°
• Cell volume: 2545.04 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0927
• 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