Information card for entry 7700640

Structure parameters

• Common name: 2
• Formula: C2.46 H8.62 Br2.46 N1.23 Pb0.62 S1.23
• Calculated formula: C2.46154 H8.61538 Br2.46154 N1.23077 Pb0.615385 S1.23077
• Title of publication: Tracking the dimensional conversion process of semiconducting lead bromide perovskites by mass spectroscopy, powder X-ray diffraction, microcalorimetry and crystallography.
• Authors of publication: Hu, Yue-Qiao; Hui, Hong-Yan; Wen, Hong-Qiang; Wang, Yanyan; Lin, Wei-Quan; Yang, De-Suo; Feng, Guo-Dong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 12888 - 12894
• a: 11.3898 ± 0.0003 Å
• b: 11.6104 ± 0.0003 Å
• c: 22.8884 ± 0.0006 Å
• α: 90°
• β: 90.983 ± 0.002°
• γ: 90°
• Cell volume: 3026.32 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No