Information card for entry 7229686

Structure parameters

• Chemical name: 2,4,6-triamino-1,3,5-triazin-1-ium 2-(4-cyanopyridin-1-ium-1-yl)fumarate hydrate
• Formula: C13 H14 N8 O5
• Calculated formula: C13 H14 N8 O5
• SMILES: O=C([O-])/C=C(C(=O)[O-])\[n+]1ccc(cc1)C#N.[nH+]1c(nc(nc1N)N)N.O
• Title of publication: Formation of multi-component crystals with a series of pyridinium-carboxyacrylate zwitterions
• Authors of publication: Lombard, Jean; Loots, Leigh; le Roex, Tanya; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 25
• a: 17.184 ± 0.015 Å
• b: 7.328 ± 0.005 Å
• c: 13.045 ± 0.009 Å
• α: 90°
• β: 111.257 ± 0.01°
• γ: 90°
• Cell volume: 1531 ± 2 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: 0.1228
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No