Information card for entry 1513798

Structure parameters

• Formula: C11 H15 N5 O7
• Calculated formula: C11 H15 N5 O7
• SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N1C=NC(N)=C2C(=O)NC(=O)N=C12.O
• 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: 5.6548 ± 0.0014 Å
• b: 27.587 ± 0.007 Å
• c: 8.526 ± 0.002 Å
• α: 90°
• β: 95.291 ± 0.005°
• γ: 90°
• Cell volume: 1324.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No