Information card for entry 7229159

Structure parameters

• Common name: thymine:2,4-diamino-6-hydroxypyrimidine trihydrate
• Chemical name: T:DAHP.3H2O
• Formula: C9 H18 N6 O6
• Calculated formula: C9 H18 N6 O6
• SMILES: O.O=C1NC(=O)C(=CN1)C.O.O=c1[nH]c(nc(N)c1)N.O
• 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: 6.9654 ± 0.0005 Å
• b: 6.9947 ± 0.0005 Å
• c: 15.4852 ± 0.001 Å
• α: 83.219 ± 0.002°
• β: 87.719 ± 0.002°
• γ: 73.739 ± 0.002°
• Cell volume: 719.19 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0915
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No