Information card for entry 2016038

Structure parameters

• Chemical name: 1,4-diazoniabicyclo[2.2.2]octane bis(dihydrogenarsenate) arsenic acid
• Formula: C6 H21 As3 N2 O12
• Calculated formula: C6 H21 As3 N2 O12
• SMILES: [As](O)(=O)(O)[O-].[As](O)(=O)([O-])O.[As](O)(O)(=O)O.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Tetraethylammonium dihydrogenarsenate bis(arsenic acid) and 1,4-diazoniabicyclo[2.2.2]octane bis(dihydrogenarsenate) arsenic acid: hydrogen-bonded networks containing dihydrogenarsenate anions and neutral arsenic acid molecules
• Authors of publication: Lee, Clare; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m308 - m311
• a: 8.1285 ± 0.0003 Å
• b: 22.2104 ± 0.0009 Å
• c: 10.0056 ± 0.0004 Å
• α: 90°
• β: 107.637 ± 0.001°
• γ: 90°
• Cell volume: 1721.47 ± 0.12 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: 0.0532
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes