Information card for entry 7151198

Structure parameters

• Formula: C77 H80 B2 N6
• Calculated formula: C77 H80 B2 N6
• SMILES: N1(C2=[N+](CCCN2CCC1)CN1C2=[N+](CCCN2CCC1)Cc1ccccc1)Cc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.824 ± 0.0006 Å
• b: 13.0677 ± 0.0002 Å
• c: 26.2401 ± 0.0007 Å
• α: 90°
• β: 105.854 ± 0.001°
• γ: 90°
• Cell volume: 6209.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No