Information card for entry 2200412

Structure parameters

• Chemical name: Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
• Formula: C16 H20 N4 O6
• Calculated formula: C16 H20 N4 O6
• SMILES: C1(=O)C([O-])=CC(=O)C([O-])=C1.[nH+]1ccc(N)cc1.O.[nH+]1ccc(N)cc1.O
• Title of publication: Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
• Authors of publication: Cowan, John A.; Howard, Judith A. K.; Leech, Michael A.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o563 - o565
• a: 6.345 ± 0.004 Å
• b: 11.353 ± 0.008 Å
• c: 11.838 ± 0.008 Å
• α: 90°
• β: 95.684 ± 0.016°
• γ: 90°
• Cell volume: 848.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.659
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes