Information card for entry 2223944

Structure parameters

• Chemical name: Bis(2,6-dicarboxypyridinium) dichloride acetone monosolvate
• Formula: C17 H18 Cl2 N2 O9
• Calculated formula: C17 H18 Cl2 N2 O9
• SMILES: c1(cccc(C(=O)O)[nH+]1)C(=O)O.O=C(C)C.[Cl-]
• Title of publication: Bis(2,6-dicarboxypyridinium) dichloride acetone monosolvate
• Authors of publication: Ton, Cuong Quoc; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2848
• a: 21.108 ± 0.004 Å
• b: 6.7877 ± 0.0014 Å
• c: 15.224 ± 0.003 Å
• α: 90°
• β: 110.28 ± 0.03°
• γ: 90°
• Cell volume: 2046 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes