Information card for entry 4021166

Structure parameters

• Formula: C25 H31 Br2 N5 O
• Calculated formula: C25 H31 Br2 N5 O
• SMILES: [Br-].[Br-].c12c(C)c(c(C)cc1C)C[n+]1cn(Cc3nc(C[n+]4cn(C2)cc4)ccc3)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: 8.765 ± 0.0005 Å
• b: 11.6935 ± 0.0007 Å
• c: 25.16 ± 0.002 Å
• α: 90°
• β: 96.921 ± 0.002°
• γ: 90°
• Cell volume: 2560 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No