Information card for entry 7716812

Structure parameters

• Formula: C4 H14 Cl3 K N2 O
• Calculated formula: C4 H14 Cl3 K N2 O
• Title of publication: B-site substitution effects on the mechanical properties of halide perovskites [C₄H₁₂N₂][BCl₃]·H₂O (B = NH₄⁺; K⁺).
• Authors of publication: Li, Kai; Li, Zhi-Gang; Chen, Yong-Qiang; Li, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14451 - 14456
• a: 6.41538 ± 0.00013 Å
• b: 12.7348 ± 0.0003 Å
• c: 12.7219 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1039.36 ± 0.04 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No