Information card for entry 7718017

Structure parameters

• Formula: C7.05 H12.8 Cl3 K N2 O12
• Calculated formula: C7.04996 H12.7998 Cl3 K N2 O12
• Title of publication: Three-dimensional perchlorate-based alkali metal hybrid perovskite molecular ferroelastic crystals.
• Authors of publication: Liu, Yu-Si; Xu, Zhe-Kun; Zhang, Jia-Mei; Chen, Xiao-Gang; Qin, Yan; Wang, Zhong-Xia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 4706 - 4714
• a: 10.2015 ± 0.0001 Å
• b: 10.2015 ± 0.0001 Å
• c: 45.3252 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4085.06 ± 0.08 ų
• Cell temperature: 299.99 ± 0.1 K
• Ambient diffraction temperature: 299.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No