Information card for entry 2105760

Structure parameters

• Chemical name: 18-crown-6/bis(4-aminobenzoic acid)
• Formula: C26 H38 N2 O10
• Calculated formula: C26 H38 N2 O10
• SMILES: O1CCOCCOCCOCCOCCOCC1.OC(=O)c1ccc(cc1)N.OC(=O)c1ccc(cc1)N
• Title of publication: Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid
• Authors of publication: Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 132 - 140
• a: 10.3947 ± 0.0003 Å
• b: 17.5546 ± 0.0005 Å
• c: 47.27 ± 0.0014 Å
• α: 90°
• β: 91.321 ± 0.002°
• γ: 90°
• Cell volume: 8623.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes