Information card for entry 4133781

Structure parameters

• Formula: C25 H23 N7 O6.12
• Calculated formula: C25 H23 N7 O6
• SMILES: [NH+]1c2c3c([NH+]=C(NC3NC=1N)N)ccc2.N1c2c(cccc2C(=O)c2cccc(c12)C(=O)[O-])C(=O)[O-].CO
• Title of publication: AAAA-DDDD Quadruple H-Bond-Assisted Ionic Interactions: Robust Bis(Guanidinium)/DiCarboxylate Heteroduplexes in Water.
• Authors of publication: Sun, Yuren; Gu, Jun; Wang, Hongyu; Sessler, Jonathan L.; Thordarson, Pall; Lin, Yue-Jian; Gong, Hegui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 28.507 ± 0.008 Å
• b: 8.438 ± 0.002 Å
• c: 19.622 ± 0.005 Å
• α: 90°
• β: 100.864 ± 0.003°
• γ: 90°
• Cell volume: 4635 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No