Information card for entry 2226355

Structure parameters

• Common name: Dimethylammonium tetrachloridoiron(III) 18-crown-6 clathrate
• Chemical name: Dimethylammonium tetrachloridoferrate(III)‒1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
• Formula: C14 H32 Cl4 Fe N O6
• Calculated formula: C14 H32 Cl4 Fe N O6
• SMILES: C1COCCOCCOCCOCCOCCO1.C[NH2+]C.Cl[Fe](Cl)(Cl)[Cl-]
• Title of publication: Dimethylammonium tetrachloridoferrate(III) 18-crown-6 clathrate
• Authors of publication: Shi, Ping Ping; Zhao, Min Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m728
• a: 9.3035 ± 0.0019 Å
• b: 11.328 ± 0.002 Å
• c: 23.23 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2448.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes