Information card for entry 2217274

Structure parameters

• Common name: quinolinium-2-carboxylic acid-picrylsulfonate-quinaldic acid adduct
• Chemical name: 2-Carboxyquinolinium‒2,4,6-trinitrobenzenesulfonate‒ quinolinium-2-carboxylate (1/1/1)
• Formula: C26 H17 N5 O13 S
• Calculated formula: C26 H17 N5 O13 S
• SMILES: O=C(O)c1[nH+]c2ccccc2cc1.O=C([O-])c1[nH+]c2ccccc2cc1.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: 2-Carboxyquinolinium‒2,4,6-trinitrobenzenesulfonate‒quinolinium-2-carboxylate (1/1/1)
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o132 - o133
• a: 7.8872 ± 0.0006 Å
• b: 12.4753 ± 0.001 Å
• c: 14.6617 ± 0.0012 Å
• α: 66.227 ± 0.001°
• β: 74.997 ± 0.002°
• γ: 82.191 ± 0.002°
• Cell volume: 1274.42 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes