Information card for entry 1565835

Structure parameters

• Formula: C10 H11 Fe N4
• Calculated formula: C10 H11 Fe N4
• Title of publication: Multivariate sodalite zeolitic imidazolate frameworks: a direct solvent-free synthesis
• Authors of publication: López-Cabrelles, Javier; Miguel-Casañ, Eugenia; Esteve-Rochina, María; Andres-Garcia, Eduardo; Vitórica-Yrezábal, Iñigo J.; Calbo, Joaquín; Mínguez Espallargas, Guillermo
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 842 - 847
• a: 17.1728 ± 0.0006 Å
• b: 17.1728 ± 0.0006 Å
• c: 17.1728 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5064.3 ± 0.3 ų
• Cell temperature: 119.5 ± 0.8 K
• Ambient diffraction temperature: 119.5 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No