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Information card for entry 2235950
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| Coordinates | 2235950.cif |
|---|---|
| Structure factors | 2235950.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>- 1-benzothieno[2,3-<i>d</i>]pyrimidin-3-amine |
|---|---|
| Formula | C12 H16 N4 S |
| Calculated formula | C12 H16.001 N4 S |
| Title of publication | 4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-1-benzothieno[2,3-<i>d</i>]pyrimidin-3-amine |
| Authors of publication | Kalashetti, Mallikarjun B.; Fathima, Nikhath; Khan, Ashraf Y.; Begum, Noor Shahina; Khazi, I. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2468 |
| a | 6.7514 ± 0.0005 Å |
| b | 8.7139 ± 0.0006 Å |
| c | 11.8309 ± 0.0009 Å |
| α | 97.221 ± 0.004° |
| β | 102.82 ± 0.004° |
| γ | 112.482 ± 0.003° |
| Cell volume | 609.73 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (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 2/23/59. |
2235950.cif 2235950.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. |
2235950.cif 2235950.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235950.cif 2235950.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. | 2235950.cif 2235950.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235950.cif 2235950.hkl |
| 66033 | 2012-09-06 | cif/ Adding structures of 2235950 via cif-deposit CGI script. |
2235950.cif |
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Users of the data should acknowledge the original authors of the
structural data.