Information card for entry 2005690

Structure parameters

• Chemical name: mer-triaquaO,O'chloranilatoiron(III)
• Formula: C6 H16 Cl3 Fe O12
• Calculated formula: C6 H16 Cl3 Fe O12
• SMILES: [Fe]1(Cl)(OC2=C(Cl)C(=O)C(=O)C(=C2O1)Cl)([OH2])([OH2])[OH2].O.O.O.O.O
• Title of publication: <i>mer</i>-Triaqua(chloranilato-<i>O</i>,<i>O</i>')chloroiron(III) Pentahydrate
• Authors of publication: Abrahams, B. F.; Hoskins, B. F.; Robson, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2766 - 2768
• a: 14.88 ± 0.005 Å
• b: 7.044 ± 0.004 Å
• c: 16.836 ± 0.008 Å
• α: 90°
• β: 110.93 ± 0.05°
• γ: 90°
• Cell volume: 1648.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.0663
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No