Information card for entry 2230690

Structure parameters

• Chemical name: Aquabis(5-butylpyridine-2-carboxylato)zinc monohydrate
• Formula: C20 H28 N2 O6 Zn
• Calculated formula: C20 H28 N2 O6 Zn
• SMILES: C1(=O)c2ccc(c[n]2[Zn]2([n]3c(C(=O)O2)ccc(c3)CCCC)(O1)[OH2])CCCC.O
• Title of publication: Aquabis(5-butylpyridine-2-carboxylato)zinc monohydrate
• Authors of publication: Tao, Yi-Wen; Wang, Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m908
• a: 9.6949 ± 0.0013 Å
• b: 10.0054 ± 0.0014 Å
• c: 11.9249 ± 0.0017 Å
• α: 97.799 ± 0.002°
• β: 91.533 ± 0.002°
• γ: 113.464 ± 0.002°
• Cell volume: 1047.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes