Information card for entry 2238687

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)‒2,6-dinitrobenzoic acid (1/4)
• Formula: C56 H38 N16 O36 S2
• Calculated formula: C56 H38 N16 O36 S2
• Title of publication: The co-crystal <i>N</i>,<i>N</i>'-bis[(pyridin-1-ium-2-yl)methyl]ethanedithioamide bis(2,6-dinitrobenzoate)‒2,6-dinitrobenzoic acid (1/4)
• Authors of publication: Arman, Hadi D.; Miller, Tyler; Poplaukhin, Pavel; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1506 - o1507
• a: 11.157 ± 0.002 Å
• b: 11.524 ± 0.003 Å
• c: 14.967 ± 0.004 Å
• α: 79.601 ± 0.018°
• β: 72.859 ± 0.017°
• γ: 61.237 ± 0.012°
• Cell volume: 1610.3 ± 0.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No