Information card for entry 2210768

Structure parameters

• Common name: calcium imidazolate
• Chemical name: catena-Poly[aquacalcium(II)]bis(μ-imidazole-4-carboxylato)- κ^4^N,O:O,O';κ^3^O,O':O']
• Formula: C8 H8 Ca N4 O5
• Calculated formula: C8 H8 Ca N4 O5
• SMILES: [Ca+2].[O-]C(=O)c1nc[nH]c1.[O-]C(=O)c1nc[nH]c1.O
• Title of publication: <i>catena</i>-Poly[[aquacalcium(II)]bis(μ-1<i>H</i>-imidazole-4-carboxylato)-κ^4^<i>N</i>,<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>']
• Authors of publication: Wojciech Starosta; Janusz Leciejewicz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2648 - m2650
• a: 6.293 ± 0.0013 Å
• b: 19.784 ± 0.004 Å
• c: 8.762 ± 0.0018 Å
• α: 90°
• β: 99.24 ± 0.03°
• γ: 90°
• Cell volume: 1076.7 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes