Information card for entry 2232057

Structure parameters

• Common name: Poly{bis-2-[(1<i>H</i>-1,2,4-triazol-1-yl) methyl]-1<i>H</i>-imidazole-4,5-dicarboxylato iron(II)}
• Chemical name: <i>catena</i>-Poly[iron(II)-bis{μ-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1- yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
• Formula: C16 H12 Fe N10 O8
• Calculated formula: C16 H12 Fe N10 O8
• SMILES: [Fe]123(OC(=O)c4[n]3c([nH]c4C(=O)O)Cn3nc[n](c3)[Fe]3[n]4c([nH]c(c4C(=O)O3)C(=O)O)Cn3nc[n]2c3)(OC(=O)c2[n]1c([nH]c2C(=O)O)Cn1ncnc1)[n]1cnn(c1)Cc1nc(C(=O)[O-])c([nH]1)C(=O)O
• Title of publication: <i>catena</i>-Poly[iron(II)-bis{μ-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
• Authors of publication: Tong, Yan; Wang, Hui-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1462 - m1463
• a: 7.179 ± 0.0014 Å
• b: 13.49 ± 0.003 Å
• c: 10.129 ± 0.002 Å
• α: 90°
• β: 99.11 ± 0.03°
• γ: 90°
• Cell volume: 968.6 ± 0.4 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: 0.028
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes