Information card for entry 7223376

Structure parameters

• Chemical name: N,N'-bis(2-pyridyl)guanidinium chloride
• Formula: C11 H12 Cl N5
• Calculated formula: C11 H12 Cl N5
• SMILES: [Cl-].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: 14.0796 ± 0.0013 Å
• b: 10.6907 ± 0.001 Å
• c: 16.9593 ± 0.0016 Å
• α: 90°
• β: 109.751 ± 0.002°
• γ: 90°
• Cell volume: 2402.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No