Information card for entry 1501719

Structure parameters

• Formula: C42 H23 B F24 N2
• Calculated formula: C42 H23 B F24 N2
• SMILES: [nH+]1ccccc1.n1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Geometry and spectral properties of the protonated homodimer of pyridine in the liquid and solid states. A combined NMR, X-ray diffraction and inelastic neutron scattering study.
• Authors of publication: Kong, S.; Borissova, A. O.; Lesnichin, S. B.; Hartl, M.; Daemen, L. L.; Eckert, J.; Antipin, M. Yu; Shenderovich, I. G.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 27
• Pages of publication: 8041 - 8048
• a: 13.1238 ± 0.0014 Å
• b: 18.615 ± 0.003 Å
• c: 18.123 ± 0.003 Å
• α: 90°
• β: 100.884 ± 0.003°
• γ: 90°
• Cell volume: 4347.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2228
• Residual factor for significantly intense reflections: 0.1339
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.345
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No