Information card for entry 4508164

Structure parameters

• Common name: Maleate of 5-FC
• Formula: C8 H8 F N3 O5
• Calculated formula: C8 H8 F N3 O5
• SMILES: Fc1c([nH]c(=O)[nH+]c1)N.O=C(O)/C=C\C(=O)[O-]
• Title of publication: The Continuum in 5-Fluorocytosine. Toward Salt Formation
• Authors of publication: da Silva, Cecília C. P.; de Oliveira, Rebeka; Tenorio, Juan C.; Honorato, Sara B.; Ayala, Alejandro P.; Ellena, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4315
• a: 9.345 ± 0.0005 Å
• b: 11.862 ± 0.0006 Å
• c: 18.954 ± 0.0008 Å
• α: 90°
• β: 113.573 ± 0.003°
• γ: 90°
• Cell volume: 1925.73 ± 0.17 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.1258
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No