Information card for entry 7229158

Structure parameters

• Common name: THY: 2,4 DAP
• Formula: C9 H12 N6 O2
• Calculated formula: C9 H12 N6 O2
• SMILES: O=C1NC(=O)NC=C1C.n1c(N)nc(N)cc1
• Title of publication: Thymine cocrystals based on DNA-inspired binding motifs
• Authors of publication: Koch, Elizabeth S.; McKenna, Kelly A.; Kim, Hyo Jung; Young, Victor G.; Swift, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.3027 ± 0.0014 Å
• b: 7.7089 ± 0.0015 Å
• c: 10.368 ± 0.002 Å
• α: 93.184 ± 0.003°
• β: 98.654 ± 0.003°
• γ: 107.39 ± 0.003°
• Cell volume: 547.52 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0442
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No