Information card for entry 4020350

Structure parameters

• Formula: C12 H13.33 Cl0.67 N2 O0.67
• Calculated formula: C12 H13.3333 Cl0.666667 N2 O0.666667
• SMILES: c1c(cccc1)n1c[n+]2c(CC[C@@H]2Cc2ccccc2)n1.[Cl-].O
• Authors of publication: Mark S. Kerr; Javier Read de Alaniz; Tomislav Rovis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 5725 - 5728
• a: 5.5724 ± 0.0008 Å
• b: 12.1744 ± 0.0018 Å
• c: 24.426 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1657 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No