Information card for entry 2108594

Structure parameters

• Formula: C30 H40 O20
• Calculated formula: C30 H40 O20
• SMILES: C1COCCOCCOCCOCCOCCO1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O
• 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: 7.5073 ± 0.0009 Å
• b: 8.0208 ± 0.0009 Å
• c: 14.723 ± 0.0016 Å
• α: 77.133 ± 0.004°
• β: 79.494 ± 0.004°
• γ: 84.408 ± 0.004°
• Cell volume: 848.29 ± 0.17 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: 0.0601
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes