Information card for entry 1511958

Structure parameters

• Formula: C13 H17 B F4 N2
• Calculated formula: C13 H17 B F4 N2
• SMILES: N(c1cccc2cccc([NH+](C)C)c12)C.[B](F)(F)(F)[F-]
• Title of publication: Extreme Magnetic Separation of Geminal Protons in ProtonatedN,N,N′-Trimethyl-1,8-diaminonaphthalene. A Puzzle of the Fourth Methyl Group
• Authors of publication: Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Filarowski, Alexander; Borodkin, Gennady S.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2194
• a: 7.8204 ± 0.0014 Å
• b: 14.892 ± 0.003 Å
• c: 23.179 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2699.5 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No