Information card for entry 4118531

Structure parameters

• Formula: C8 H10 N4 O S2
• Calculated formula: C8 H10 N4 O S2
• SMILES: s1ccnc1NC(Nc1sccn1)CO
• 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: 4.9633 ± 0.0009 Å
• b: 10.4159 ± 0.0019 Å
• c: 19.941 ± 0.004 Å
• α: 90°
• β: 93.481 ± 0.003°
• γ: 90°
• Cell volume: 1029 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No