Information card for entry 2015638

Structure parameters

• Chemical name: Poly[[μ-aqua-bis(μ-2,4-dichlorophenoxyacetato)barium(II)] monohydrate]
• Formula: C16 H14 Ba Cl4 O8
• Calculated formula: C16 H14 Ba Cl4 O8
• SMILES: [Ba+2].[O-]C(=O)COc1c(Cl)cc(Cl)cc1.Clc1c(OCC(=O)[O-])ccc(Cl)c1.O.O
• Title of publication: Poly[[μ-aqua-bis(μ-2,4-dichlorophenoxyacetato)barium(II)] monohydrate]
• Authors of publication: Hao, Xiao-Min; Gu, Chang-Sheng; Liu, Ji-Wei; Song, Wen-Dong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m516 - m518
• a: 18.671 ± 0.004 Å
• b: 7.7027 ± 0.0015 Å
• c: 14.002 ± 0.003 Å
• α: 90°
• β: 90.99 ± 0.03°
• γ: 90°
• Cell volume: 2013.4 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes