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Information card for entry 7216206
Preview
| Coordinates | 7216206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H71 N21 O16 S4 |
|---|---|
| Calculated formula | C74 H71 N21 O16 S4 |
| Title of publication | Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam |
| Authors of publication | Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5924 |
| a | 6.9103 ± 0.0001 Å |
| b | 22.1444 ± 0.0005 Å |
| c | 25.1813 ± 0.0005 Å |
| α | 90° |
| β | 97.068 ± 0.001° |
| γ | 90° |
| Cell volume | 3824.07 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1322 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7216206.cif |
| 180493 | 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 7/21/62. |
7216206.cif |
| 119394 | 2014-07-07 | cif/ Updating files of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 Original log message: Adding full bibliography for 7216204--7216215.cif. |
7216206.cif |
| 114944 | 2014-05-31 | cif/ Adding structures of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 via cif-deposit CGI script. |
7216206.cif |
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Users of the data should acknowledge the original authors of the
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