Information card for entry 4105363

Structure parameters

• Formula: C39 H47 B N6
• Calculated formula: C38.994 H47 B N6
• Title of publication: Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A Theoretical and Experimental Study
• Authors of publication: Martyn P. Coles; Pedro J. Aragón-Sáez; Sarah H. Oakley; Peter B. Hitchcock; Matthew G. Davidson; Zvonimir B. Maksić; Robert Vianello; Ivo Leito; Ivari Kaljurand; David C. Apperley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16858 - 16868
• a: 10.2719 ± 0.0003 Å
• b: 12.4868 ± 0.0003 Å
• c: 14.3087 ± 0.0005 Å
• α: 109.992 ± 0.002°
• β: 99.77 ± 0.001°
• γ: 100.197 ± 0.002°
• Cell volume: 1644.02 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No