Information card for entry 4501084

Structure parameters

• Formula: C60 H40 N2 O16
• Calculated formula: C60 H40 N2 O16
• SMILES: c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.c1(c(cccc1C(=O)O)C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.c1c2cccc3c2c2c(cc3)cccc2c1.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: 8.0203 ± 0.0011 Å
• b: 12.7391 ± 0.0018 Å
• c: 14.0636 ± 0.0019 Å
• α: 114.499 ± 0.004°
• β: 100.823 ± 0.004°
• γ: 98.386 ± 0.004°
• Cell volume: 1243.4 ± 0.3 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: 0.1114
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No