Information card for entry 2222595

Structure parameters

• Chemical name: <i>catena</i>-poly[[triaquacadmium(II)]-μ~2~-pyrazine-2,3-dicarboxylato]
• Formula: C6 H8 Cd N2 O7
• Calculated formula: C6 H8 Cd N2 O7
• SMILES: [Cd]1(OC(=O)c2[n]1ccnc2C(=O)[O-])([OH2])([OH2])([OH2])OC(=O)c1ncc[n]2[Cd](OC(=O)c12)([OH2])([OH2])[OH2]
• Title of publication: A new polymorph of <i>catena</i>-poly[[triaquacadmium(II)]-μ~2~-pyrazine-2,3-dicarboxylato]
• Authors of publication: Yin, Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m971
• a: 5.586 ± 0.006 Å
• b: 15.748 ± 0.009 Å
• c: 10.832 ± 0.006 Å
• α: 90°
• β: 93.94 ± 0.03°
• γ: 90°
• Cell volume: 950.6 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes