Information card for entry 2218292

Structure parameters

• Chemical name: Poly[[diaquabis[μ-(2,4-dichlorophenoxy)acetato]calcium(II)] monohydrate]
• Formula: C16 H16 Ca Cl4 O9
• Calculated formula: C16 H16 Ca Cl4 O9
• SMILES: [Ca]123([OH2])([OH2])(OC(=[O]1)COc1c(cc(cc1)Cl)Cl)[O]=C(COc1ccc(cc1Cl)Cl)[O]2[Ca]124([OH2])([OH2])(OC(=[O]1)COc1c(cc(cc1)Cl)Cl)[O]3C(COc1ccc(cc1Cl)Cl)=[O]2[Ca]1([OH2])([OH2])(OC(=[O]1)COc1c(cc(cc1)Cl)Cl)[O]4C(COc1ccc(cc1Cl)Cl)=O.O.O.O
• Title of publication: Poly[[diaquabis[μ-(2,4-dichlorophenoxy)acetato]calcium(II)] monohydrate]
• Authors of publication: Song, Wen-Dong; Huang, Xiang-Hu; Yan, Jian-Bin; Ma, De-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m654
• a: 17.8354 ± 0.0007 Å
• b: 6.8077 ± 0.0003 Å
• c: 18.5276 ± 0.0008 Å
• α: 90°
• β: 101.297 ± 0.003°
• γ: 90°
• Cell volume: 2206 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes