Information card for entry 4020369

Structure parameters

• Formula: C12 H28 Cl N4 O2.5
• Calculated formula: C12 H28 Cl N4 O2.5
• SMILES: [Cl-].O=C1N2CCCNCC[NH2+]CCCN(C1)CC2.O.O
• 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: 12.311 ± 0.0002 Å
• b: 8.18 ± 0.0001 Å
• c: 31.303 ± 0.0005 Å
• α: 90°
• β: 99.872 ± 0.001°
• γ: 90°
• Cell volume: 3105.66 ± 0.08 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No