Information card for entry 2235790

Structure parameters

• Chemical name: Diaquabis(5-carboxy-1<i>H</i>-imidazole-4- carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)iron(II)
• Formula: C10 H10 Fe N4 O10
• Calculated formula: C10 H10 Fe N4 O10
• SMILES: [Fe]12([n]3c[nH]c(c3C(=O)O1)C(=O)O)([n]1c[nH]c(c1C(=O)O2)C(=O)O)([OH2])[OH2]
• Title of publication: Triclinic modification of diaquabis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)iron(II)
• Authors of publication: Ohshima, Eriko; Yoshida, Kazuki; Sugiyama, Kazumasa; Uekusa, Hidehiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1093 - m1094
• a: 4.929 ± 0.0005 Å
• b: 6.4258 ± 0.0006 Å
• c: 12.2812 ± 0.001 Å
• α: 78.161 ± 0.003°
• β: 85.175 ± 0.003°
• γ: 72.776 ± 0.004°
• Cell volume: 363.52 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes