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Information card for entry 4506716
Preview
| Coordinates | 4506716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,6-difluorobenzoylcarvacryl thiourea |
|---|---|
| Formula | C18 H18 F2 N2 O2 S |
| Calculated formula | C18 H18 F2 N2 O2 S |
| SMILES | S=C(NC(=O)c1c(cccc1F)F)Nc1c(cc(c(c1)C)O)C(C)C |
| Title of publication | Tracing a Common “Origin” of Phase Transformation, Polymorphism, Disorder, Isosterism, and Isostructuralism in Fluorobenzoylcarvacryl Thiourea |
| Authors of publication | Dikundwar, Amol G.; Pete, Umesh D.; Zade, Chetan M.; Bendre, Ratnamala S.; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4530 |
| a | 23.42 ± 0.0019 Å |
| b | 10.788 ± 0.0009 Å |
| c | 13.5978 ± 0.0012 Å |
| α | 90° |
| β | 95.991 ± 0.003° |
| γ | 90° |
| Cell volume | 3416.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506716.cif |
| 201982 | 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. |
4506716.cif |
| 179603 | 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 4/50/67. |
4506716.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506716.cif |
| 71774 | 2013-01-21 | cif/ Adding structures of 4506716 via cif-deposit CGI script. |
4506716.cif |
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Users of the data should acknowledge the original authors of the
structural data.