Information card for entry 2208551

Structure parameters

• Common name: Quinaldinium 2,4-dinitrobenzoate
• Chemical name: 2-Methylquinolinium 2,4-dinitrobenzoate
• Formula: C17 H13 N3 O6
• Calculated formula: C17 H13 N3 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)c(cc1)C(=O)[O-].[nH+]1c2ccccc2ccc1C
• Title of publication: 2-Methylquinolinium 2,4-dinitrobenzoate
• Authors of publication: Mohd Mustaqim Rosli; Hoong-Kun Fun; Ibrahim Abdul Razak; Pinanong Rodwatcharapiban; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1221 - o1223
• a: 7.3823 ± 0.0002 Å
• b: 7.8262 ± 0.0002 Å
• c: 13.9272 ± 0.0003 Å
• α: 79.062 ± 0.001°
• β: 76.801 ± 0.001°
• γ: 78.81 ± 0.001°
• Cell volume: 759.54 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes