Information card for entry 2105761

Structure parameters

• Chemical name: 18-crown-6/4-aminobenzoic acid/bis(3,5-dinitrobenzoic acid)
• Formula: C33 H39 N5 O20
• Calculated formula: C33 H39 N5 O20
• SMILES: O1CCOCCOCCOCCOCCOCC1.O=C(O)c1ccc([NH3+])cc1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O
• 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: 7.6055 ± 0.0002 Å
• b: 16.0157 ± 0.0004 Å
• c: 16.4476 ± 0.0004 Å
• α: 73.156 ± 0.002°
• β: 85.54 ± 0.002°
• γ: 89.562 ± 0.001°
• Cell volume: 1911.45 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No