Information card for entry 2227822

Structure parameters

• Chemical name: Poly[[aquacalcium(II)]-μ~4~-1<i>H</i>-imidazole-4,5-dicarboxylato]
• Formula: C5 H4 Ca N2 O5
• Calculated formula: C5 H4 Ca N2 O5
• SMILES: [Ca+2].O=C([O-])c1c(C(=O)[O-])nc[nH]1.O
• Title of publication: Poly[[aquacalcium(II)]-μ~4~-1<i>H</i>-imidazole-4,5-dicarboxylato]
• Authors of publication: Chang, Ya-Ting; Yeh, Chun-Ting; Kao, Ching-Che; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1382
• a: 6.4752 ± 0.0004 Å
• b: 9.7627 ± 0.0006 Å
• c: 10.9079 ± 0.0006 Å
• α: 90°
• β: 103.041 ± 0.002°
• γ: 90°
• Cell volume: 671.76 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes