Information card for entry 7202293

Structure parameters

• Chemical name: 4-aza-1-azoniabicyclo(2.2.2)octanium bis(ethanol)dithiocarbamate
• Formula: C11 H23 N3 O2 S2
• Calculated formula: C11 H23 N3 O2 S2
• SMILES: [S-]C(=S)N(CCO)CCO.[NH+]12CCN(CC1)CC2
• Title of publication: The influence of cation upon the supramolecular aggregation patterns of dithiocarbamate anions functionalised with hydrogen bonding capacity—the prevalence of charge-assisted O‒H⋯S interactions
• Authors of publication: Howie, R. Alan; de Lima, Geraldo M.; Menezes, Daniele C.; Wardell, James L.; Wardell, Solange M. S. V.; Young, David J.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1626
• a: 7.7299 ± 0.0003 Å
• b: 9.8682 ± 0.0004 Å
• c: 10.1834 ± 0.0004 Å
• α: 70.968 ± 0.002°
• β: 81.797 ± 0.002°
• γ: 75.662 ± 0.0018°
• Cell volume: 709.83 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No