Information card for entry 7229689

Structure parameters

• Chemical name: 1,3,5-triazine-2,4,6-triamine (Z)-2-(4-carbamoylpyridin-1-ium-1-yl) -1,1-dihydroxybut-2-en-1-ideoate dihydrate
• Formula: C13 H16 N8 O6
• Calculated formula: C13 H16 N8 O6
• SMILES: O=C([O-])/C=C(C(=O)[O-])\[n+]1ccc(cc1)C(=O)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: 8.6886 ± 0.0003 Å
• b: 8.9638 ± 0.0003 Å
• c: 11.2137 ± 0.0004 Å
• α: 94.473 ± 0.002°
• β: 103.931 ± 0.002°
• γ: 106.657 ± 0.001°
• Cell volume: 801.88 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No