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Information card for entry 4502543
Preview
| Coordinates | 4502543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H16 Cl N5 O6 S2 |
|---|---|
| Calculated formula | C13 H16 Cl N5 O6 S2 |
| SMILES | c1c(S(=O)(=O)N)c(Cl)cc2NCNS(=O)(=O)c12.c1nccc(c1)C(=O)N.O |
| Title of publication | Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering? |
| Authors of publication | Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2152 |
| a | 7.31 ± 0.0001 Å |
| b | 9.3156 ± 0.0002 Å |
| c | 13.5309 ± 0.0003 Å |
| α | 74.573 ± 0.001° |
| β | 87.442 ± 0.001° |
| γ | 73.856 ± 0.001° |
| Cell volume | 852.76 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502543.cif |
| 179556 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25. |
4502543.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502543.cif |
| 36467 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502543 via cif-deposit CGI script. |
4502543.cif |
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Users of the data should acknowledge the original authors of the
structural data.