Information card for entry 2207838

Structure parameters

• Chemical name: 1,1'-(Butane-1,4-diyl)bi-1H-benzimidazol-3-ium bis[bis(pyridine-2,6-dicarboxylato-κ^3^O,N,O')ferrate(III)] methanol disolvate
• Formula: C48 H40 Fe2 N8 O18
• Calculated formula: C48 H40 Fe2 N8 O18
• SMILES: c12cccc3C(=O)O[Fe]45([n]23)([n]2c(cccc2C(=O)O5)C(=O)O4)OC1=O.[nH]1c2ccccc2[n+](c1)CCCC[n+]1c2c([nH]c1)cccc2.OC.c12cccc3C(=O)O[Fe]45([n]23)([n]2c(cccc2C(=O)O5)C(=O)O4)OC1=O.OC
• Title of publication: 1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-benzimidazol-3-ium) bis[bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')ferrate(III)] methanol disolvate
• Authors of publication: Hou, Zhen-Yu; Zhu, Dong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m1 - m3
• a: 9.2751 ± 0.0019 Å
• b: 11.035 ± 0.002 Å
• c: 13.167 ± 0.003 Å
• α: 106.5 ± 0.03°
• β: 101.19 ± 0.03°
• γ: 103.07 ± 0.03°
• Cell volume: 1209.6 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes