Information card for entry 7052147

Structure parameters

• Common name: 1,4,7,10,13-pentaoxa-16-azoniacyclooctadecane 4-aminobenzoate trihydrate
• Chemical name: 1,4,7,10,13-pentaoxa-16-azoniacyclooctadecane 4-aminobenzoate trihydrate
• Formula: C19 H38 N2 O10
• Calculated formula: C19 H38 N2 O10
• SMILES: O=C([O-])c1ccc(N)cc1.[NH2+]1CCOCCOCCOCCOCCOCC1.O.O.O
• Title of publication: Supramolecular associates of para-aminobenzoic acid with N- and N,O-heterocyclic molecules
• Authors of publication: Moulton, Brian; Luisi, Brian S.; Fonari, Marina S.; Basok, Stepan S.; Ganin, Eduard V.; Kravtsov, Victor Ch.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 561
• a: 24.784 ± 0.004 Å
• b: 9.6757 ± 0.0017 Å
• c: 10.0867 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2418.8 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No