Information card for entry 1547214

Structure parameters

• Formula: C8 H11 F N6 O7
• Calculated formula: C8 H11 F N6 O7
• SMILES: O=C1C(N(=O)=O)=CNC(=O)N1.Fc1c(N)nc(=O)[nH]c1.O.O
• Title of publication: Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil
• Authors of publication: Gustavo Portalone
• Journal of publication: Chemistry Central Journal
• Year of publication: 2011
• Journal volume: 5
• Pages of publication: 51
• a: 10.2066 ± 0.0006 Å
• b: 28.2758 ± 0.0011 Å
• c: 4.7187 ± 0.0003 Å
• α: 90°
• β: 111.293 ± 0.006°
• γ: 90°
• Cell volume: 1268.85 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.473
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No