Information card for entry 4020368

Structure parameters

• Formula: C19 H29 Br N4
• Calculated formula: C19 H29 Br N4
• SMILES: N12CCN3CC[N+]4(CCN(CCC1)[C@H]2[C@]34C)Cc1ccccc1.[Br-].N12CCN3CC[N+]4(CCN(CCC1)[C@@H]2[C@@]34C)Cc1ccccc1.[Br-]
• Title of publication: Regioselective N-functionalization of tetraazacycloalkanes.
• Authors of publication: Frédéric Boschetti; Franck Denat; Enrique Espinosa; Alain Tabard; Yves Dory; Roger Guilard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 7042 - 7053
• a: 16.4812 ± 0.0011 Å
• b: 12.3362 ± 0.0007 Å
• c: 17.855 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3630.2 ± 0.5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No