Information card for entry 4501083

Structure parameters

• Formula: C59 H44 N2 O17
• Calculated formula: C58 H39 N2 O16
• SMILES: O=C(O)c1c(c(ccc1)C(=O)O)c1c(cccc1C(=O)O)C(=O)[O-].O=C(O)c1c(c(ccc1)C(=O)O)c1c(cccc1C(=O)O)C(=O)[O-].[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.c12c(cccc1)ccc1c2cccc1
• 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: 8.154 ± 0.003 Å
• b: 13.877 ± 0.005 Å
• c: 22.904 ± 0.009 Å
• α: 82.541 ± 0.011°
• β: 87.688 ± 0.012°
• γ: 73.624 ± 0.012°
• Cell volume: 2465.5 ± 1.6 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: 0.1761
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.235
• 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: No
• Has Fobs: No