Information card for entry 2236179

Structure parameters

• Chemical name: Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) tetrahydrate
• Formula: C13 H24 Ca N4 O15
• Calculated formula: C13 H24 Ca N4 O15
• SMILES: [Ca]123(OC(=O)c5[n]2c([nH]c5C(=O)O)CCCc2[n]3c(c([nH]2)C(=O)O)C(=O)O1)([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) tetrahydrate
• Authors of publication: Du, Ling-Zhi; Li, Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1199 - m1200
• a: 6.7794 ± 0.0012 Å
• b: 12.172 ± 0.002 Å
• c: 13.718 ± 0.002 Å
• α: 98.776 ± 0.002°
• β: 102.42 ± 0.002°
• γ: 90.444 ± 0.002°
• Cell volume: 1091.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes