Information card for entry 4501088

Structure parameters

• Formula: C49 H38 N2 O18
• Calculated formula: C42 H28 N2 O16
• SMILES: c1(c(C(=O)O)cccc1C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.c1(cc[nH+]cc1)c1cc[nH+]cc1.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: 8.103 ± 0.003 Å
• b: 12.474 ± 0.008 Å
• c: 12.498 ± 0.005 Å
• α: 112.704 ± 0.019°
• β: 106.631 ± 0.014°
• γ: 96.29 ± 0.02°
• Cell volume: 1081.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No