Information card for entry 2105156

Structure parameters

• Formula: C8 H9 F N6 O
• Calculated formula: C8 H9 F N6 O
• SMILES: n1c(nccc1)N.[nH]1c(=O)nc(c(c1)F)N
• 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: 6.2414 ± 0.0012 Å
• b: 7.2335 ± 0.0017 Å
• c: 11.546 ± 0.002 Å
• α: 105.371 ± 0.018°
• β: 101.944 ± 0.016°
• γ: 91.7 ± 0.018°
• Cell volume: 489.76 ± 0.18 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: 0.0955
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No