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Information card for entry 7219278
Preview
| Coordinates | 7219278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H59 N6 O27 S4 |
|---|---|
| Calculated formula | C43 H59 N6 O27 S4 |
| Title of publication | Solvent control in the formation of supramolecular host–guest complexes of isoniazid with p-sulfonatocalix[4]arene |
| Authors of publication | Danylyuk, Oksana; Butkiewicz, Helena; Coleman, Anthony W.; Suwinska, Kinga |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1745 |
| a | 20.2344 ± 0.0004 Å |
| b | 15.2501 ± 0.0003 Å |
| c | 17.8339 ± 0.0003 Å |
| α | 90° |
| β | 107.069 ± 0.002° |
| γ | 90° |
| Cell volume | 5260.72 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.2011 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219278.cif |
| 180523 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92. |
7219278.cif |
| 133238 | 2015-03-06 | cif/ Updating files of 7219275, 7219276, 7219277, 7219278 Original log message: Adding full bibliography for 7219275--7219278.cif. |
7219278.cif |
| 129568 | 2015-01-13 | cif/ Adding structures of 7219275, 7219276, 7219277, 7219278 via cif-deposit CGI script. |
7219278.cif |
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Users of the data should acknowledge the original authors of the
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