Information card for entry 4501086

Structure parameters

• Formula: C58 H38 N2 O16
• Calculated formula: C58 H38 N2 O16
• SMILES: c1(C(=O)O)c(c2c(cccc2C(=O)[O-])C(=O)O)c(ccc1)C(=O)O.c1cc(cc[nH+]1)c1cc[nH+]cc1.c1c2c3c(cc1)ccc1cccc(c31)cc2.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: 13.799 ± 0.003 Å
• b: 8.2058 ± 0.0016 Å
• c: 20.873 ± 0.004 Å
• α: 90°
• β: 90.402 ± 0.006°
• γ: 90°
• Cell volume: 2363.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1898
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No