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Information card for entry 2230807
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| Coordinates | 2230807.cif |
|---|---|
| Structure factors | 2230807.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Bromoisatin-3-thiosemicarbazone |
|---|---|
| Chemical name | 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate |
| Formula | C11 H10 Br N5 O S |
| Calculated formula | C11 H10 Br N5 O S |
| SMILES | NC(=S)N/N=C1\C(=O)Nc2c1cc(Br)cc2.CC#N |
| Title of publication | 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate |
| Authors of publication | Pederzolli, Fernanda Rosi Soares; Bresolin, Leandro; Carratu, Vanessa Santana; Locatelli, Aline; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1804 |
| a | 20.017 ± 0.004 Å |
| b | 13.352 ± 0.002 Å |
| c | 13.19 ± 0.005 Å |
| α | 90° |
| β | 129.258 ± 0.002° |
| γ | 90° |
| Cell volume | 2729.6 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181230 (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 2/23/08. |
2230807.cif 2230807.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. |
2230807.cif 2230807.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230807.cif 2230807.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. | 2230807.cif 2230807.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230807.cif 2230807.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230807.cif 2230807.hkl |
| 23125 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230807 via cif-deposit CGI script. |
2230807.cif |
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Users of the data should acknowledge the original authors of the
structural data.