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Information card for entry 2108594
Preview
| Coordinates | 2108594.cif |
|---|---|
| Structure factors | 2108594.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108594.cif 2108594.hkl |
| 249569 | 2020-03-20 | cif/ hkl/ Adding structures of 2108593, 2108594 via cif-deposit CGI script. |
2108594.cif 2108594.hkl |
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Users of the data should acknowledge the original authors of the
structural data.