Information card for entry 7112452

Structure parameters

• Formula: C50 H58.86 F42 Fe3 N19 O46.43 S14
• Calculated formula: C50 H58 F42 Fe3 N19 O46.43 S14
• Title of publication: Catalytic "triangles": binding of iron in task-specific ionic liquids
• Authors of publication: Prodius, Denis; Macaev, Fliur; Stingaci, Eugenia; Pogrebnoi, Vsevolod; Mereacre, Valeriu; Novitchi, Ghenadie; Kostakis, George E.; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 1915 - 1917
• a: 14.9606 ± 0.0004 Å
• b: 15.5623 ± 0.0004 Å
• c: 27.4325 ± 0.0009 Å
• α: 93.562 ± 0.002°
• β: 101.381 ± 0.002°
• γ: 115.135 ± 0.002°
• Cell volume: 5591.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108892
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No