Information card for entry 2224718

Structure parameters

• Chemical name: Poly[diaquabis(μ-4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato- κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^)calcium(II)]
• Formula: C16 H22 Ca N4 O10
• Calculated formula: C16 H22 Ca N4 O10
• SMILES: c1(c(C(=O)[O-])[nH]c(CCC)n1)C(=O)O.O.[Ca+2].c1(c(C(=O)[O-])[nH]c(CCC)n1)C(=O)O.O
• Title of publication: Poly[diaquabis(μ-4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^)calcium(II)]
• Authors of publication: Song, Wen-Dong; Yan, Jian-Bin; Li, Shi-Jie; Miao, Dong-Liang; Li, Xiao-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m53
• a: 12.703 ± 0.003 Å
• b: 13.006 ± 0.003 Å
• c: 11.697 ± 0.002 Å
• α: 90°
• β: 97.864 ± 0.002°
• γ: 90°
• Cell volume: 1914.3 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes