Information card for entry 7247825

Structure parameters

• Formula: C58 H82 Co2 N20 O30 P2
• Calculated formula: C58 H82 Co2 N20 O30 P2
• SMILES: [Co]([OH2])([OH2])([OH2])([OH2])([n]1ccc(/N=N/c2ccncc2)cc1)[n]1ccc(/N=N/c2ccncc2)cc1.[Co](OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)([OH2])([OH2])([OH2])([n]1ccc(/N=N/c2ccncc2)cc1)[n]1ccc(/N=N/c2ccncc2)cc1.P(=O)([O-])([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.O.O.O.O.O.O.O
• Title of publication: Mimic uracil–uracil base pairing: self-assembly and single crystal structure
• Authors of publication: Zhang, Menglei; Li, Zhongkui; Zhu, Yanhong; Yan, Li; Zhong, Xue; Zhang, Yijie; Li, Ziyao; Bai, Yixiang; Li, Hui
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 261 - 267
• a: 11.7 ± 0.002 Å
• b: 31.93 ± 0.006 Å
• c: 11.774 ± 0.002 Å
• α: 90°
• β: 106.376 ± 0.007°
• γ: 90°
• Cell volume: 4220.1 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No