Information card for entry 2105160

Structure parameters

• Formula: C8 H12 F N7 O3
• Calculated formula: C8 H12 F N7 O3
• SMILES: n1c([nH]c(=O)cc1N)N.[nH]1c(=O)nc(c(c1)F)N.O
• Title of publication: Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites
• Authors of publication: Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 431 - 443
• a: 8.328 ± 0.0012 Å
• b: 9.3484 ± 0.0014 Å
• c: 9.4779 ± 0.0015 Å
• α: 61.797 ± 0.011°
• β: 64.5 ± 0.011°
• γ: 67.138 ± 0.011°
• Cell volume: 570.83 ± 0.17 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: 0.0619
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No