Information card for entry 7229688

Structure parameters

• Chemical name: 1,3,5-triazine-2,4,6-triamine (Z)-2-(3-carbamoylpyridin-1-ium-1-yl) -1,1-dihydroxybut-2-en-1-ideoate dihydrate
• Formula: C13 H18 N8 O7
• Calculated formula: C13 H18 N8 O7
• 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: 5.7312 ± 0.0005 Å
• b: 12.3326 ± 0.001 Å
• c: 12.8974 ± 0.0011 Å
• α: 71.53 ± 0.002°
• β: 86.574 ± 0.003°
• γ: 89.673 ± 0.003°
• Cell volume: 863.01 ± 0.13 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: 0.1008
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No