Information card for entry 2209213

Structure parameters

• Chemical name: Aquachloro(dimethyl sulfoxide-κO)(pyridine-2,6-dicarboxylato-\κ^3^O,N,O')iron(III)
• Formula: C9 H11 Cl Fe N O6 S
• Calculated formula: C9 H11 Cl Fe N O6 S
• SMILES: [Fe]12(Cl)([n]3c(C(=O)O1)cccc3C(=O)O2)([O]=S(C)C)[OH2]
• Title of publication: Aquachloro(dimethyl sulfoxide-κ<i>O</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
• Authors of publication: Rafizadeh, M; Mehrabi, B; Amani, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1332 - m1334
• a: 7.2641 ± 0.0004 Å
• b: 10.3018 ± 0.0004 Å
• c: 17.7667 ± 0.001 Å
• α: 90°
• β: 90.014 ± 0.005°
• γ: 90°
• Cell volume: 1329.54 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes