Information card for entry 2105170

Structure parameters

• Formula: C9 H13 F N6 O3
• Calculated formula: C9 H13 F N6 O3
• SMILES: n1c([nH]c(=O)cc1C)N.[nH]1c(=O)nc(c(c1)F)N.O
• Title of publication: Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites
• Authors of publication: Tutughamiarso, Maya; Egert, Ernst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 444 - 452
• a: 5.1193 ± 0.0008 Å
• b: 9.3392 ± 0.0015 Å
• c: 12.4862 ± 0.0019 Å
• α: 97.103 ± 0.012°
• β: 93.662 ± 0.013°
• γ: 95.766 ± 0.013°
• Cell volume: 587.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No