Information card for entry 2020861

Structure parameters

• Common name: Thymine‒pyrogallol (1/2)
• Chemical name: 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒benzene-1,2,3-triol (1/2)
• Formula: C17 H18 N2 O8
• Calculated formula: C17 H18 N2 O8
• SMILES: C1(=O)NC=C(C(=O)N1)C.c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O
• Title of publication: Four cocrystals of thymine with phenolic coformers: influence of the coformer on hydrogen bonding
• Authors of publication: Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 602
• a: 6.9652 ± 0.0013 Å
• b: 10.2125 ± 0.0019 Å
• c: 12.951 ± 0.002 Å
• α: 97.218 ± 0.003°
• β: 99.189 ± 0.003°
• γ: 108.549 ± 0.003°
• Cell volume: 846.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes