Information card for entry 2311866

Structure parameters

• Common name: barium <i>p</i>-arsanilate trihydrate
• Chemical name: <i>catena</i>-Poly[[triaquabarium]-bis[μ~2~-hydrogen (4-aminophenyl)arsonato-κ^2^<i>O</i>:<i>O</i>']]
• Formula: C12 H20 As2 Ba N2 O9
• Calculated formula: C12 H20 As2 Ba N2 O9
• SMILES: [Ba]1([OH2])([OH2])([OH2])O[As](c2ccc(N)cc2)(O)=[O][Ba]([OH2])([OH2])([OH2])(O[As](c2ccc(N)cc2)(O)=[O]1)(O[As](=O)(O)c1ccc(cc1)N)O[As](=O)(O)c1ccc(cc1)N
• Title of publication: The coordination complex structures and hydrogen bonding in the three-dimensional alkaline earth metal salts (Mg, Ca, Sr and Ba) of (4-aminophenyl)arsonic acid.
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 1
• Pages of publication: 61 - 67
• a: 9.9997 ± 0.0008 Å
• b: 7.7305 ± 0.0006 Å
• c: 23.979 ± 0.002 Å
• α: 90°
• β: 98.214 ± 0.007°
• γ: 90°
• Cell volume: 1834.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No