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Information card for entry 2108593
Preview
| Coordinates | 2108593.cif |
|---|---|
| Structure factors | 2108593.hkl |
| Original paper (by DOI) | HTML |
| 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 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 | 0.0648 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249569 (current) | 2020-03-20 | cif/ hkl/ Adding structures of 2108593, 2108594 via cif-deposit CGI script. |
2108593.cif 2108593.hkl |
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Users of the data should acknowledge the original authors of the
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