Information card for entry 2222283

Structure parameters

• Chemical name: {6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato- κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}iron(II) monohydrate
• Formula: C22 H26 Fe N2 O5
• Calculated formula: C22 H26 Fe N2 O5
• SMILES: [Fe]123[N](=Cc4c(c(OC)ccc4)O1)[C@H]1[C@@H]([N]3=Cc3c(c(OC)ccc3)O2)CCCC1.O
• Title of publication: {6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}iron(II) monohydrate
• Authors of publication: Yan, Peng-Fei; Bao, Yan; Li, Hong-Feng; Li, Guang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m832
• a: 11.243 ± 0.005 Å
• b: 10.617 ± 0.003 Å
• c: 17.863 ± 0.007 Å
• α: 90°
• β: 107.042 ± 0.014°
• γ: 90°
• Cell volume: 2038.6 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes