Information card for entry 4021171

Structure parameters

• Formula: C23 H26 Br2 N4 O
• Calculated formula: C23 H26 Br2 N4 O
• SMILES: [Br-].[Br-].c12c(cccc1)C[n+]1cn(Cc3c(C[n+]4cn(C2)cc4)cccc3)cc1.OC
• Title of publication: Azolium-Linked Cyclophanes: A Comprehensive Examination of Conformations by ^1^H-NMR Spectroscopy and Structural Studies
• Authors of publication: Murray V. Baker; Mark J. Bosnich; David H. Brown; Lindsay T. Byrne; Valerie J. Hesler; Brian W. Skelton; Allan H. White; Charlotte C. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 7640 - 7652
• a: 8.8418 ± 0.0007 Å
• b: 11.978 ± 0.001 Å
• c: 12.1904 ± 0.001 Å
• α: 69.056 ± 0.001°
• β: 89.769 ± 0.001°
• γ: 72.941 ± 0.001°
• Cell volume: 1145.33 ± 0.16 ų
• Cell temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No