Information card for entry 2108593

Structure parameters

• Formula: C60 H80 O46
• Calculated formula: C60 H80 O46
• Title of publication: Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties
• Authors of publication: Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 10.2989 ± 0.0002 Å
• b: 14.3586 ± 0.0003 Å
• c: 14.5679 ± 0.0003 Å
• α: 115.521 ± 0.008°
• β: 103.49 ± 0.009°
• γ: 100.116 ± 0.01°
• Cell volume: 1794.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes