Information card for entry 2230358

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[dibromidocadmium]-μ-1,1'-(butane-1,4- diyl)bis(pyridinium-4-carboxylate)] monohydrate]
• Formula: C16 H18 Br2 Cd N2 O5
• Calculated formula: C16 H18 Br2 Cd N2 O5
• SMILES: [Cd]12([O]=C(c3cc[n+](cc3)CCCC[n+]3ccc(cc3)C(=O)[O-])O1)(Br)(Br)[O]=C(c1cc[n+](CCCC[n+]3ccc(C4=[O][Cd](O4)(Br)Br)cc3)cc1)O2.O.O
• Title of publication: <i>catena</i>-Poly[[[dibromidocadmium]-μ~2~-1,1'-(butane-1,4-diyl)bis(pyridinium-4-carboxylate)] monohydrate]
• Authors of publication: Guo, Feijun; Li, Yuan; Yang, Simin; Chen, Ruizhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m729
• a: 7.6529 ± 0.0005 Å
• b: 9.3969 ± 0.0006 Å
• c: 14.0198 ± 0.0009 Å
• α: 74.41 ± 0.001°
• β: 87.06 ± 0.002°
• γ: 71.581 ± 0.001°
• Cell volume: 920.75 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes