Information card for entry 4023903

Structure parameters

• Formula: C98 H118 B2 N4
• Calculated formula: C98 H118 B2 N4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1c2c(cc(c(c2)CCCCCCC)CCCCCCC)C[n+]2cn(Cc3c(C[n+]4cn1cc4)cc(c(c3)CCCCCCC)CCCCCCC)cc2.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Azolium-Linked Cyclophanes: Effects of Structure, Solvent, and Counteranions on Solution Conformation Behavior
• Authors of publication: Murray V. Baker; David H. Brown; Charles H. Heath; Brian W. Skelton; Allan H. White; Charlotte C. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9340 - 9352
• a: 10.212 ± 0.002 Å
• b: 10.986 ± 0.002 Å
• c: 19.149 ± 0.003 Å
• α: 73.713 ± 0.002°
• β: 80.078 ± 0.003°
• γ: 78.97 ± 0.003°
• Cell volume: 2007.9 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.11
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No