Information card for entry 2012407

Structure parameters

• Chemical name: trans-Bis(benzoato-O)tetrakis(methanol-O)iron(II)
• Formula: C18 H26 Fe O8
• Calculated formula: C18 H26 Fe O8
• SMILES: C(=O)(c1ccccc1)O[Fe]([OH]C)([OH]C)(OC(=O)c1ccccc1)([OH]C)[OH]C
• Title of publication: <i>trans</i>-Bis(benzoato-<i>O</i>)tetrakis(methanol-<i>O</i>)iron(II): ligand bulk is not structure-determining
• Authors of publication: McMullen, Sarah E.; Hagen, Karl S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m48 - m49
• a: 9.863 ± 0.001 Å
• b: 12.065 ± 0.002 Å
• c: 8.605 ± 0.001 Å
• α: 90°
• β: 101.45 ± 0.01°
• γ: 90°
• Cell volume: 1003.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.029
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes