Information card for entry 7229687

Structure parameters

• Chemical name: (Z)-4-carbamoyl-1-(3-carboxy-1,1-dihydroxyprop-2-en-1-ide-2-yl) pyridin-1-ium
• Formula: C10 H10 N2 O6
• Calculated formula: C10 H10 N2 O6
• SMILES: OC(=O)/C=C(C(=O)[O-])\[n+]1ccc(cc1)C(=O)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: 7.2047 ± 0.0011 Å
• b: 7.5455 ± 0.0011 Å
• c: 10.8058 ± 0.0016 Å
• α: 91.8 ± 0.002°
• β: 100.509 ± 0.002°
• γ: 115.757 ± 0.002°
• Cell volume: 516.12 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No