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Information card for entry 7218157
Preview
| Coordinates | 7218157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H25 Cl N4 O6 S2 |
|---|---|
| Calculated formula | C24 H25 Cl N4 O6 S2 |
| SMILES | S(=O)(=O)(N)c1c(cc(NCc2occc2)c(c1)C(=O)O)Cl.S(=O)(C)C.n1ccc(cc1)c1ccncc1 |
| Title of publication | A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide |
| Authors of publication | Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 43 |
| Pages of publication | 9979 |
| a | 9.7483 ± 0.0004 Å |
| b | 10.4805 ± 0.0004 Å |
| c | 14.1432 ± 0.0005 Å |
| α | 96.253 ± 0.002° |
| β | 93.883 ± 0.002° |
| γ | 114.448 ± 0.002° |
| Cell volume | 1297.39 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections included in the refinement | 0.0452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7218157.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218157.cif |
| 126367 | 2014-11-06 | cif/ Updating files of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 Original log message: Adding full bibliography for 7218156--7218161.cif. |
7218157.cif |
| 124026 | 2014-09-20 | cif/ Adding structures of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 via cif-deposit CGI script. |
7218157.cif |
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Users of the data should acknowledge the original authors of the
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