Information card for entry 2238738

Structure parameters

• Chemical name: 4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate)
• Formula: C26 H20 N6 O12
• Calculated formula: C26 H20 N6 O12
• SMILES: c1(N(=O)=O)c(C(=O)[O-])c(ccc1)N(=O)=O.c1cc(cc[nH+]1)CCc1cc[nH+]cc1.c1(c(cccc1N(=O)=O)N(=O)=O)C(=O)[O-]
• Title of publication: 4-[2-(Pyridin-1-ium-4-yl)ethyl]pyridin-1-ium bis(2,6-dinitrobenzoate)
• Authors of publication: Arman, Hadi D.; Miller, Tyler; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1606
• a: 6.6916 ± 0.0012 Å
• b: 8.369 ± 0.0017 Å
• c: 12.358 ± 0.003 Å
• α: 88.809 ± 0.012°
• β: 76.322 ± 0.008°
• γ: 72.193 ± 0.009°
• Cell volume: 639.2 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No