Information card for entry 7223377

Structure parameters

• Chemical name: N,N'-bis(2-pyridyl)guanidinium nitrate
• Formula: C11 H12 N6 O3
• Calculated formula: C11 H12 N6 O3
• SMILES: O=N(=O)[O-].n1c(NC(=[NH2+])Nc2ncccc2)cccc1
• Title of publication: A Conformationally Persistent Pseudo-bicyclic Guanidinium for Anion Coordination As Stabilized by Dual Intramolecular Hydrogen Bonds
• Authors of publication: Seipp, Charles Aaron; Williams, Neil J.; Bryantsev, Vyacheslav; Custelcean, Radu; Moyer, Bruce A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.5823 ± 0.0017 Å
• b: 13.2072 ± 0.0017 Å
• c: 8.6438 ± 0.0012 Å
• α: 90°
• β: 110.838 ± 0.004°
• γ: 90°
• Cell volume: 1235.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No