Information card for entry 4023905

Structure parameters

• Formula: C46 H66 Br2 N4 O8
• Calculated formula: C46 H66 Br2 N4 O8
• SMILES: C1c2c(C[n+]3cn(Cc4c(C[n+]5cn1c1c5c(ccc1OCCCC)OCCCC)cccc4)c1c3c(ccc1OCCCC)OCCCC)cccc2.O.O.[Br-].O.O.[Br-]
• 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: 20.524 ± 0.002 Å
• b: 20.512 ± 0.002 Å
• c: 13.607 ± 0.001 Å
• α: 90°
• β: 126.334 ± 0.001°
• γ: 90°
• Cell volume: 4614.7 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No