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Information card for entry 2228259
Preview
| Coordinates | 2228259.cif |
|---|---|
| Structure factors | 2228259.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxybenzoyl)thiosemicarbazide hemihydrate |
|---|---|
| Formula | C8 H10 N3 O2.5 S |
| Calculated formula | C8 H9.5 N3 O2.5 S |
| SMILES | NC(=S)NNC(=O)c1ccccc1O.O |
| Title of publication | 1-(2-Hydroxybenzoyl)thiosemicarbazide hemihydrate |
| Authors of publication | Song, Ming-zhi; Fan, Chuangang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3048 |
| a | 9.0718 ± 0.0011 Å |
| b | 21.608 ± 0.002 Å |
| c | 10.1035 ± 0.0013 Å |
| α | 90° |
| β | 90.173 ± 0.001° |
| γ | 90° |
| Cell volume | 1980.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181203 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/82. |
2228259.cif 2228259.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228259.cif 2228259.hkl |
| 127281 | 2014-11-12 | cif/2 Fixing a few Z values and formulae |
2228259.cif 2228259.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228259.cif 2228259.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. | 2228259.cif 2228259.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228259.cif 2228259.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228259.cif 2228259.hkl |
| 5768 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228252, 2228253, 2228254, 2228255, 2228256, 2228257, 2228258, 2228259, 2228260, 2228261 via cif-deposit CGI script. |
2228259.cif |
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Users of the data should acknowledge the original authors of the
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