Information card for entry 7226460

Structure parameters

• Common name: [FCYT+][SAA-][FCYT]
• Chemical name: Fluorocytosinium sulfosalicylate fluorocytosine
• Formula: C15 H14 F2 N6 O8 S
• Calculated formula: C15 H14 F2 N6 O8 S
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)C(=O)O)[O-].Fc1c([nH+]c(=O)[nH]c1)N.Fc1c[nH]c(=O)nc1N
• Title of publication: Testing the limits of synthon engineering: salts of salicylic and sulfosalicylic acid with nucleobases and derivatives
• Authors of publication: de Vries, Elise J. C.; Kantengwa, Sylvia; Ayamine, Alban; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7573
• a: 6.9579 ± 0.0014 Å
• b: 9.6421 ± 0.0019 Å
• c: 14.749 ± 0.003 Å
• α: 101.51 ± 0.03°
• β: 101.98 ± 0.03°
• γ: 98.62 ± 0.03°
• Cell volume: 929.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No