Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7207167
Preview
| Coordinates | 7207167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sulfamerazine-cyclopentanone(1:1) |
|---|---|
| Chemical name | Sulfamerazine-cyclopentanone(1:1) |
| Formula | C16 H20 N4 O3 S |
| Calculated formula | C16 H20 N4 O3 S |
| SMILES | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1.O=C1CCCC1 |
| Title of publication | The solvates of sulfamerazine: structural, thermochemical, and desolvation studies |
| Authors of publication | Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 691 |
| a | 5.965 ± 0.0012 Å |
| b | 9.6479 ± 0.0019 Å |
| c | 14.817 ± 0.003 Å |
| α | 76.16 ± 0.03° |
| β | 83.05 ± 0.03° |
| γ | 89.71 ± 0.03° |
| Cell volume | 821.6 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207167.cif |
| 180402 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/71. |
7207167.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7207167.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207167.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7207167.cif |
| 32494 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7207163, 7207164, 7207165, 7207166, 7207167, 7207168 via cif-deposit CGI script. |
7207167.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.