Information card for entry 7229684

Structure parameters

• Chemical name: (Z)-3-carbamoyl-1-(3-carboxy-1,1-dihydroxyprop-2-en-1-ide-2-yl) pyridin-1-ium
• Formula: C10 H8 N2 O5
• Calculated formula: C10 H8 N2 O5
• SMILES: O=C(O)/C=C(C(=O)[O-])\[n+]1cccc(c1)C(=O)N
• 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: 8.8986 ± 0.0017 Å
• b: 7.9933 ± 0.0015 Å
• c: 14.175 ± 0.003 Å
• α: 90°
• β: 97.628 ± 0.003°
• γ: 90°
• Cell volume: 999.3 ± 0.3 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: 0.0572
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No