Information card for entry 2237161

Structure parameters

• Chemical name: Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-κ<i>N</i>)ferrate(III) monohydrate
• Formula: C27 H35 Fe N12 O S6
• Calculated formula: C27 H35 Fe N12 O S6
• SMILES: [Fe](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C.O
• Title of publication: Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-κ<i>N</i>)ferrate(III) monohydrate
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m33
• a: 11.578 ± 0.0007 Å
• b: 11.762 ± 0.0007 Å
• c: 16.545 ± 0.0011 Å
• α: 81.26 ± 0.007°
• β: 71.55 ± 0.007°
• γ: 62.95 ± 0.006°
• Cell volume: 1903.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes