Information card for entry 4022538

Structure parameters

• Formula: C20 H27 F6 N6 P
• Calculated formula: C20 H27 F6 N6 P
• SMILES: [NH+](c1c2c(N=C3N(CCN3C)C)cccc2ccc1)=C1N(CCN1C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 1,8-Bis(dimethylethyleneguanidino)naphthalene: Tailoring the Basicity of Bisguanidine "Proton Sponges" by Experiment and Theory
• Authors of publication: Volker Raab; Klaus Harms; Jörg Sundermeyer; Borislav Kovačevič; Zvonimir B. Maksič
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8790 - 8797
• a: 8.7197 ± 0.0005 Å
• b: 11.5542 ± 0.0005 Å
• c: 22.8721 ± 0.0014 Å
• α: 90°
• β: 99.33 ± 0.007°
• γ: 90°
• Cell volume: 2273.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1053
• 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: Yes
• Has Fobs: No