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Information card for entry 7221877
Preview
| Coordinates | 7221877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | acetazolamide |
|---|---|
| Chemical name | acetazolamide |
| Formula | C4 H6 N4 O3 S2 |
| Calculated formula | C4 H6 N4 O3 S2 |
| Title of publication | SO chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide. |
| Authors of publication | Thomas, Sajesh P.; Jayatilaka, Dylan; Guru Row, T. N. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 25411 - 25420 |
| a | 5.2819 ± 0.0005 Å |
| b | 8.9293 ± 0.0009 Å |
| c | 9.3525 ± 0.0009 Å |
| α | 104.658 ± 0.009° |
| β | 99.308 ± 0.008° |
| γ | 99.803 ± 0.008° |
| Cell volume | 410.69 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.015 |
| Residual factor for significantly intense reflections | 0.013 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221877.cif |
| 162227 | 2015-10-09 | cif/ Updating files of 7221877 Original log message: Adding full bibliography for 7221877.cif. |
7221877.cif |
| 153664 | 2015-08-26 | cif/ Adding structures of 7221877 via cif-deposit CGI script. |
7221877.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.