Information card for entry 7049643

Structure parameters

• Formula: C4 H12 Cd Cl3 N O
• Calculated formula: C4 H12 Cd Cl3 N O
• Title of publication: Ultrahigh phase transition temperature in a metal-halide perovskite-type material containing unprecedented hydrogen bonding interactions.
• Authors of publication: Hua, Xiu-Ni; Gao, Ji-Xing; Chen, Xiao-Gang; Li, Peng-Fei; Mei, Guang-Quan; Liao, Wei-Qiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6621 - 6626
• a: 9.9895 ± 0.0003 Å
• b: 14.5119 ± 0.0005 Å
• c: 6.8343 ± 0.0002 Å
• α: 90°
• β: 95.516 ± 0.003°
• γ: 90°
• Cell volume: 986.16 ± 0.05 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No