Information card for entry 2016152

Structure parameters

• Chemical name: bis(2-carboxypyridinium) hexafluorosilicate
• Formula: C12 H12 F6 N2 O4 Si
• Calculated formula: C12 H12 F6 N2 O4 Si
• SMILES: O=C(c1cccc[nH+]1)O.[Si](F)(F)(F)(F)([F-])[F-].C(=O)(c1cccc[nH+]1)O
• Title of publication: Hydrogen-bonded frameworks of bis(2-carboxypyridinium) hexafluorosilicate and bis(2-carboxyquinolinium) hexafluorosilicate dihydrate
• Authors of publication: Gelmboldt, Vladimir O.; Ganin, Eduard V.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o530 - o534
• a: 9.3571 ± 0.0009 Å
• b: 7.8717 ± 0.0006 Å
• c: 9.8053 ± 0.0008 Å
• α: 90°
• β: 91.943 ± 0.007°
• γ: 90°
• Cell volume: 721.81 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes