Information card for entry 7151197

Structure parameters

• Formula: C64 H68 B2 N6
• Calculated formula: C64 H68 B2 N6
• Title of publication: Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle.
• Authors of publication: Coles, Martyn P.; Lee, Steven F.; Oakley, Sarah H.; Estiu, Guillermina; Hitchcock, Peter B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 3909 - 3911
• a: 11.1882 ± 0.0002 Å
• b: 14.384 ± 0.0003 Å
• c: 16.3407 ± 0.0003 Å
• α: 90°
• β: 104.766 ± 0.001°
• γ: 90°
• Cell volume: 2542.88 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No