Information card for entry 2021021

Structure parameters

• Common name: Cytosinium 6-chloronicotinate
• Chemical name: Cytosinium 6-chloropyridine-3-carboxylate
• Formula: C10 H11 Cl N4 O4
• Calculated formula: C10 H11 Cl N4 O4
• SMILES: Clc1ccc(cn1)C(=O)[O-].O=c1[nH+]ccc([nH]1)N.O
• Title of publication: Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate
• Authors of publication: Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 19.5314 ± 0.0012 Å
• b: 12.7103 ± 0.001 Å
• c: 9.8189 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2437.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes