Information card for entry 1547213

Structure parameters

• Formula: C16 H20 N12 O12
• Calculated formula: C16 H20 N12 O12
• SMILES: O=c1c(N(=O)=O)cnc([O-])[nH]1.O=C1C(N(=O)=O)=CNC(=O)N1.O=c1[nH]ccc(N)n1.O=c1[nH]ccc(N)[nH+]1.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: 12.7424 ± 0.0009 Å
• b: 17.4112 ± 0.0007 Å
• c: 21.0833 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4677.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No