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Information card for entry 2237967
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| Coordinates | 2237967.cif |
|---|---|
| Structure factors | 2237967.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone |
|---|---|
| Formula | C10 H12 Br N3 O S |
| Calculated formula | C10 H12 Br N3 O S |
| SMILES | CCNC(=S)N/N=C/c1cc(Br)ccc1O |
| Title of publication | 5-Bromo-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone |
| Authors of publication | Li, Zhaoyang; Sato, Osamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o762 |
| a | 22.04 ± 0.004 Å |
| b | 11.844 ± 0.002 Å |
| c | 9.5102 ± 0.0019 Å |
| α | 90° |
| β | 101.69 ± 0.03° |
| γ | 90° |
| Cell volume | 2431.1 ± 0.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123.15 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237967.cif 2237967.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. |
2237967.cif 2237967.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237967.cif 2237967.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237967.cif 2237967.hkl |
| 86659 | 2013-07-11 | cif/ Adding structures of 2237967 via cif-deposit CGI script. |
2237967.cif |
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Users of the data should acknowledge the original authors of the
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