Information card for entry 4118522

Structure parameters

• Formula: C8 H10 N6 O S
• Calculated formula: C8 H10 N6 O S
• SMILES: S1C(N)=N[C@H]2n3c(NC[C@@H]12)c(nc3)C(=O)N.S1C(N)=N[C@@H]2n3c(NC[C@H]12)c(nc3)C(=O)N
• Title of publication: Multicomponent Assembly of Proposed DNA Precursors in Water
• Authors of publication: Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 33
• Pages of publication: 13889 - 13895
• a: 16.434 ± 0.005 Å
• b: 11.857 ± 0.003 Å
• c: 4.9575 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 966 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No