Information card for entry 7712526

Structure parameters

• Formula: C3 H7 I3 N2 Pb S
• Calculated formula: C3 H7 I3 N2 Pb S
• 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: 8.7522 ± 0.0015 Å
• b: 17.62 ± 0.002 Å
• c: 8.2301 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1269.2 ± 0.3 ų
• Cell temperature: 377 ± 2 K
• Ambient diffraction temperature: 377.15 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P m c n
• Hall space group symbol: -P 2n 2a
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No