Information card for entry 4501082

Structure parameters

• Formula: C59 H44 N2 O17
• Calculated formula: C58 H40 N2 O16
• SMILES: c1(c2c(cccc2C(=O)O)C(=O)O)c(cccc1C(=O)[O-])C(=O)O.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.c12ccccc1cc1ccccc1c2.c1(c(cccc1C(=O)[O-])C(=O)O)c1c(cccc1C(=O)O)C(=O)O
• Title of publication: Two-Component Supramolecular Organic Hosts as Colorimetric Indicators for Aromatic Guests: Visual Molecular Recognition via Cation−π Interactions
• Authors of publication: Roy, Sandipan; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4120
• a: 8.15 ± 0.004 Å
• b: 12.611 ± 0.006 Å
• c: 13.746 ± 0.007 Å
• α: 110.023 ± 0.014°
• β: 105.456 ± 0.015°
• γ: 98.199 ± 0.015°
• Cell volume: 1236 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1886
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No