Information card for entry 4108396

Structure parameters

• Formula: C11 H14 N6 O
• Calculated formula: C11.1443 H14.336 N6.048 O1.048
• SMILES: c1(nc2c(c(=O)[nH]1)c(c(n2CCCC)N)C#N)N.CN(C)C=O
• Title of publication: G^C Quartet - A DNA-Inspired Janus-GC Heterocycle: Synthesis, Structural Analysis, and Self-Organization
• Authors of publication: Ali Asadi; Brian O. Patrick; David M. Perrin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12860 - 12861
• a: 28.827 ± 0.002 Å
• b: 28.827 ± 0.002 Å
• c: 7.7483 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5576.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1152
• 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: Yes
• Has Fobs: No