Information card for entry 2200709

Structure parameters

• Common name: 5-fluorocytosinium salicylate
• Formula: C11 H10 F N3 O4
• Calculated formula: C11 H10 F N3 O4
• SMILES: [O-]C(=O)c1c(O)cccc1.Fc1c([nH+]c(=O)[nH]c1)N
• Title of publication: Intermolecular N‒H···O hydrogen-bonding interactions in 5-fluorocytosinium salicylate
• Authors of publication: Prabakaran, P.; Murugesan, S.; Muthiah, P. Thomas; Bocelli, G.; Righi, L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o933 - o936
• a: 13.509 ± 0.005 Å
• b: 10.519 ± 0.003 Å
• c: 8.099 ± 0.002 Å
• α: 90°
• β: 101.54 ± 0.015°
• γ: 90°
• Cell volume: 1127.6 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes