Information card for entry 8000234

Structure parameters

• Formula: C H6 I3 N Pb
• Calculated formula: C H6 I3 N Pb
• 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: 8.8767 ± 0.0009 Å
• b: 12.64 ± 0.0014 Å
• c: 8.5879 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 963.58 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No