Information card for entry 1566080

Structure parameters

• Common name: Tetrapentylammonium cobalt(II) dicyanamide
• Chemical name: [TPnA][Fe(Dca)3]
• Formula: C26 H44 Fe N10
• Calculated formula: C26 H44 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: 13.1007 ± 0.0006 Å
• b: 11.6128 ± 0.0005 Å
• c: 20.0929 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3056.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No