Information card for entry 7112448

Structure parameters

• Formula: C7 H11 Cl4 Fe N2 O2
• Calculated formula: C7 H11 Cl4 Fe N2 O2
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].COC(=O)Cn1c[n+](cc1)C
• 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: 6.3649 ± 0.0005 Å
• b: 14.6411 ± 0.0011 Å
• c: 15.9618 ± 0.0012 Å
• α: 90°
• β: 101.004 ± 0.009°
• γ: 90°
• Cell volume: 1460.1 ± 0.2 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108888
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No