Information card for entry 2229692

Structure parameters

• Chemical name: Poly[[μ~2~-aqua-μ~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato- κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate]
• Formula: C8 H12 N2 Na O5.5
• Calculated formula: C8 H12 N2 Na O5.5
• SMILES: [O-]C(=O)c1[nH]c(nc1C(=O)O)CCC.[Na+].O.O
• Title of publication: Poly[[μ~2~-aqua-μ~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate]
• Authors of publication: Huang, Zhong-Jing; Tang, Jin-Niu; Luo, Zhi-Rong; Wang, Dai-Yin; Wei, Huan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m408
• a: 15.406 ± 0.004 Å
• b: 15.478 ± 0.004 Å
• c: 10.734 ± 0.003 Å
• α: 90°
• β: 118.364 ± 0.003°
• γ: 90°
• Cell volume: 2252.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes