Information card for entry 2005779

Structure parameters

• Chemical name: Tetra(2-pyridinium)pyrazine-tetrachloride-dihydrate
• Formula: C24 H24 Cl4 N6 O2
• Calculated formula: C24 H24 Cl4 N6 O2
• SMILES: c1(c2[nH+]cccc2)nc(c2[nH+]cccc2)c(c2cccc[nH+]2)nc1c1cccc[nH+]1.O.[Cl-].[Cl-].O.[Cl-].[Cl-]
• Title of publication: Tetraprotonated Tetra(2-pyridyl)pyrazine: Pyrazine-2,3,5,6-tetra(2-pyridinium) Tetrachloride Dihydrate
• Authors of publication: Graf, M.; Stoeckli-Evans, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3073 - 3075
• a: 6.284 ± 0.001 Å
• b: 23.51 ± 0.001 Å
• c: 9.033 ± 0.001 Å
• α: 90°
• β: 101.7 ± 0.01°
• γ: 90°
• Cell volume: 1306.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No