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Information card for entry 4502445
Preview
| Coordinates | 4502445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 1-(3-methylsulfanyl-phenyl)-3-pyridin-2-yl-urea (form I) |
|---|---|
| Formula | C13 H13 N3 O S |
| Calculated formula | C13 H13 N3 O S |
| SMILES | S(C)c1cc(NC(=O)Nc2ncccc2)ccc1 |
| Title of publication | Hydrogen Bonding Is Not Everything: Extensive Polymorphism in a System with Conserved Hydrogen Bonded Synthons |
| Authors of publication | Fucke, Katharina; Qureshi, Naseem; Yufit, Dmitry S.; Howard, Judith A. K.; Steed, Jonathan W. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 880 |
| a | 26.8102 ± 0.0007 Å |
| b | 5.4333 ± 0.0002 Å |
| c | 17.709 ± 0.0005 Å |
| α | 90° |
| β | 107.09 ± 0.02° |
| γ | 90° |
| Cell volume | 2465.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| 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. |
4502445.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4502445.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502445.cif |
| 36420 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502445, 4502446, 4502447, 4502448 via cif-deposit CGI script. |
4502445.cif |
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Users of the data should acknowledge the original authors of the
structural data.