Information card for entry 2020859

Structure parameters

• Common name: Thymine‒catechol (2/1)
• Chemical name: 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒benzene-1,3-diol (2/1)
• Formula: C16 H18 N4 O6
• Calculated formula: C16 H18 N4 O6
• SMILES: O=C1NC=C(C)C(=O)N1.Oc1cc(O)ccc1.O=C1NC=C(C(=O)N1)C
• 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: 6.9499 ± 0.0007 Å
• b: 9.0237 ± 0.001 Å
• c: 26.828 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1682.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes