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Information card for entry 2237370
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| Coordinates | 2237370.cif |
|---|---|
| Structure factors | 2237370.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzyl <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate |
|---|---|
| Formula | C12 H16 N2 S3 |
| Calculated formula | C12 H16 N2 S3 |
| SMILES | S=C(SCc1ccccc1)N/N=C(/C(S)C)C |
| Title of publication | Benzyl <i>N</i>-[(<i>Z</i>)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate |
| Authors of publication | bin Break, Mohammed Khaled; Mehta, Sachin; Tahir, M. Ibrahim M.; Crouse, Karen A.; Khoo, Teng-Jin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o178 |
| a | 16.3887 ± 0.0004 Å |
| b | 8.3136 ± 0.0002 Å |
| c | 10.1404 ± 0.0003 Å |
| α | 90° |
| β | 90.234 ± 0.002° |
| γ | 90° |
| Cell volume | 1381.61 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections | 0.1226 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9896 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/73. |
2237370.cif 2237370.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237370.cif 2237370.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237370.cif 2237370.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237370.cif 2237370.hkl |
| 75386 | 2013-03-09 | cif/ Adding structures of 2237370 via cif-deposit CGI script. |
2237370.cif |
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Users of the data should acknowledge the original authors of the
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