Information card for entry 1513799

Structure parameters

• Formula: C11 H13 N5 O5
• Calculated formula: C11 H13 N5 O5
• SMILES: O=C1NC(=O)c2c(=N1)n([C@@H]1O[C@H](CO)C[C@H]1O)cnc2N
• Title of publication: Complex self-assembly of pyrimido[4,5-d]pyrimidine nucleoside supramolecular structures.
• Authors of publication: Zhao, Hang; Guo, Xiurong; He, Shiliang; Zeng, Xin; Zhou, Xinglong; Zhang, Chaoliang; Hu, Jing; Wu, Xiaohua; Xing, Zhihua; Chu, Liangyin; He, Yang; Chen, Qianming
• Journal of publication: Nature communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3108
• a: 4.9116 ± 0.0006 Å
• b: 8.8528 ± 0.0014 Å
• c: 13.96 ± 0.0017 Å
• α: 105.332 ± 0.006°
• β: 93.529 ± 0.004°
• γ: 91.847 ± 0.003°
• Cell volume: 583.54 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No