Information card for entry 4502088

Structure parameters

• Common name: azonia-18-crown-6 salicylate dihydrate
• Chemical name: 1,4,7,10,13-pentaoxa-16-azoniacyclooctadecane 2-hydroxybenzoate dihydrate
• Formula: C19 H35 N O10
• Calculated formula: C19 H35 N O10
• SMILES: O=C([O-])c1ccccc1O.O1CC[NH2+]CCOCCOCCOCCOCC1.O.O
• 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: 27.132 ± 0.002 Å
• b: 10.2359 ± 0.0008 Å
• c: 7.9185 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No