Information card for entry 2105166

Structure parameters

• Formula: C8 H15 F N6 O4 S
• Calculated formula: C8 H15 F N6 O4 S
• SMILES: [nH]1c(=O)nc(N)c(F)c1.NC(=O)NC(=O)N.S(=O)(C)C
• 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: 8.4065 ± 0.0017 Å
• b: 8.9045 ± 0.0018 Å
• c: 10.6441 ± 0.0019 Å
• α: 111.163 ± 0.015°
• β: 96.337 ± 0.015°
• γ: 105.703 ± 0.016°
• Cell volume: 695.8 ± 0.3 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: 0.131
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2447
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No