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Information card for entry 7218156
Preview
| Coordinates | 7218156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 Cl2 N6 O10 S2 |
|---|---|
| Calculated formula | C34 H30 Cl2 N6 O10 S2 |
| SMILES | c1(C(=O)O)cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N.c1cnccc1c1ccncc1.c1(c(cc(c(c1)C(=O)O)NCc1ccco1)Cl)S(=O)(=O)N |
| 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 | 11.4883 ± 0.0006 Å |
| b | 9.6632 ± 0.0005 Å |
| c | 16.1106 ± 0.0008 Å |
| α | 90° |
| β | 101.252 ± 0.002° |
| γ | 90° |
| Cell volume | 1754.12 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for all reflections | 0.1082 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0761 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180512 (current) | 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 7/21/81. |
7218156.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. |
7218156.cif |
| 124026 | 2014-09-20 | cif/ Adding structures of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 via cif-deposit CGI script. |
7218156.cif |
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Users of the data should acknowledge the original authors of the
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