Information card for entry 1566083

Structure parameters

• Formula: C22.01 H35.86 Fe N10
• Calculated formula: C22.0066 H35.8681 Fe N10
• Title of publication: Principles of Melting in Hybrid Organic-Inorganic Perovskite and Polymorphic ABX3 Structures
• Authors of publication: Shaw, Bikash Kumar; Bennett, Thomas Douglas; Castillo Blas, Celia; Thorne, Michael Francis; Gómez, María Laura Ríos; Forrest, Thomas; Keen, David A.; Diaz-Lopez, Maria; Chater, Philip A.; McHugh, Lauren Nicole
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.7971 ± 0.0007 Å
• b: 15.8093 ± 0.0009 Å
• c: 21.4138 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5347.9 ± 0.5 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.2999
• Weighted residual factors for all reflections included in the refinement: 0.3279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No