Information card for entry 8000233

Structure parameters

• Formula: I6 N8 Pb2
• Calculated formula: I6 N8 Pb2
• Title of publication: Is CH3NH3PbI3 Polar?
• Authors of publication: G, Sharada; Mahale, Pratibha; Kore, Bhushan P.; Mukherjee, Somdutta; Pavan, Mysore S.; De, Chandan; Ghara, Somnath; Sundaresan, A.; Pandey, Anshu; Guru Row, Tayur N.; Sarma, D. D.
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2412 - 2419
• a: 8.8117 ± 0.0008 Å
• b: 8.8117 ± 0.0008 Å
• c: 12.674 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 984.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No