Information card for entry 4502086

Structure parameters

• Common name: azonia-12-crown-4 salicylate
• Chemical name: 1,4,7-trioxa-10-azoniacyclododecane 2-hydroxybenzoate
• Formula: C15 H23 N O6
• Calculated formula: C15 H23 N O6
• Title of publication: Structural Study of Salicylic Acid Salts of a Series of Azacycles and Azacrown Ethers†
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Basok, Stepan S.; Lyssenko, Konstantin A.; Zaworotko, Michael J.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5210
• a: 12.0263 ± 0.0019 Å
• b: 13.537 ± 0.002 Å
• c: 18.878 ± 0.003 Å
• α: 90°
• β: 90.447 ± 0.003°
• γ: 90°
• Cell volume: 3073.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No