Information card for entry 7712525

Structure parameters

• Formula: C6 H14 I6 N4 Pb2 S2
• Calculated formula: C5 H14 I6 N3 Pb2 S2
• Title of publication: Effect of Pd(II) uptake on high-temperature phase transitions in a hybrid organic-inorganic perovskite semiconductor.
• Authors of publication: Xu, Yan; Xu, Ke; He, Lei; Mu, Jie; Yin, Ti-Jian; Men, Jin-Tao; Ye, Qiong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3815 - 3820
• a: 8.992 ± 0.0014 Å
• b: 17.951 ± 0.004 Å
• c: 8.1262 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.7 ± 0.4 ų
• Cell temperature: 416.15 K
• Ambient diffraction temperature: 416.15 K
• Number of distinct elements: 6
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.2945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No