Information card for entry 4023904

Structure parameters

• Formula: C46 H68 Br2 N4 O9
• Calculated formula: C46 H68 Br2 N4 O9
• SMILES: [Br-].[Br-].c12c(cccc1)C[n+]1cn(Cc3c(C[n+]4cn(C2)c2c4cc(OCCCC)c(OCCCC)c2)cccc3)c2c1cc(OCCCC)c(OCCCC)c2.O.O.O.O.O
• 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: 9.051 ± 0.002 Å
• b: 10.069 ± 0.002 Å
• c: 27.751 ± 0.005 Å
• α: 80.531 ± 0.003°
• β: 80.729 ± 0.003°
• γ: 80.473 ± 0.003°
• Cell volume: 2436.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No