Information card for entry 2240042

Structure parameters

• Chemical name: Aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate
• Formula: C19 H21.5 Cl Fe N0.5 O7
• Calculated formula: C19 H21.5 Cl Fe N0.5 O7
• SMILES: c12c(cccc1OCC)C=[O][Fe]1(Cl)(O2)(Oc2c(cccc2OCC)C=[O]1)[OH2].CC#N
• Title of publication: Crystal structure of aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate
• Authors of publication: Jiang, Xi-Fu; Zhao, Ru-Xia; Zhang, Shu-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 269 - 271
• a: 11.8565 ± 0.0004 Å
• b: 18.0786 ± 0.0005 Å
• c: 20.5785 ± 0.0006 Å
• α: 90°
• β: 105.981 ± 0.003°
• γ: 90°
• Cell volume: 4240.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes