Information card for entry 2222387

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>- imidazol-1-ido-κ^2^<i>N</i>^3^,<i>O</i>^4^]iron(II)
• Formula: C20 H16 Fe N6 O10
• Calculated formula: C20 H16 Fe N6 O10
• SMILES: c1cc(cc[nH]1)c1[n]2[Fe]3([OH2])([n]4c(c5cc[nH]cc5)nc(C(=O)O)c4C(=O)O3)(OC(=O)c2c(C(=O)O)n1)[OH2]
• Title of publication: <i>trans</i>-Diaquabis[5-carboxy-4-carboxylato-2-(4-pyridinio)-1<i>H</i>-imidazol-1-ido-κ^2^<i>N</i>^3^,<i>O</i>^4^]iron(II)
• Authors of publication: Li, Xia; Liu, Wei; Wu, Ben-Lai; Zhang, Hong-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m820 - m821
• a: 21.344 ± 0.004 Å
• b: 7.39 ± 0.0015 Å
• c: 13.768 ± 0.003 Å
• α: 90°
• β: 104.7 ± 0.03°
• γ: 90°
• Cell volume: 2100.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes