Information card for entry 7040682

Structure parameters

• Formula: C17 H19 Fe N10 O16
• Calculated formula: C17 H19 Fe N10 O16
• Title of publication: Self-assembly synthesis, structure, topology, and magnetic properties of a mononuclear Fe(iii)-violurate derivative: a combined experimental and theoretical study.
• Authors of publication: Banik, Rupak; Roy, Subhadip; Dlháň, Ľubor; Titiš, Ján; Boča, Roman; Kirillov, Alexander M.; Martin, Adam D.; Bauza, Antonio; Frontera, Antonio; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Das, Subrata
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16166 - 16172
• a: 13.4941 ± 0.0013 Å
• b: 14.2216 ± 0.0015 Å
• c: 14.0514 ± 0.0014 Å
• α: 90°
• β: 111.062 ± 0.005°
• γ: 90°
• Cell volume: 2516.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No