Information card for entry 2221090

Structure parameters

• Chemical name: Di-μ-hydroxido-bis({2,2'-[propane-1,3- diylbis(nitrilomethylidyne)]diphenolato}iron(III)) dimethylformamide disolvate
• Formula: C40 H48 Fe2 N6 O8
• Calculated formula: C40 H48 Fe2 N6 O8
• SMILES: c12ccccc1C=[N]1CCC[N]3[Fe]451(O2)(Oc1ccccc1C=3)[OH][Fe]1235([N](=Cc5c(cccc5)O2)CCC[N]1=Cc1ccccc1O3)[OH]4.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Di-μ-hydroxido-bis({2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}iron(III)) dimethylformamide disolvate
• Authors of publication: Liu, Qingyun; Pan, Shuying; Wang, Dongmei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m305
• a: 10.768 ± 0.002 Å
• b: 10.136 ± 0.002 Å
• c: 17.54 ± 0.004 Å
• α: 90°
• β: 101.27 ± 0.03°
• γ: 90°
• Cell volume: 1877.5 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1425
• 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