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Information card for entry 2236148
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| Coordinates | 2236148.cif |
|---|---|
| Structure factors | 2236148.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10-(Prop-1-yn-1-yl)-10<i>H</i>-phenothiazine |
|---|---|
| Formula | C15 H11 N S |
| Calculated formula | C15 H11 N S |
| SMILES | CC#CN1c2ccccc2Sc2c1cccc2 |
| Title of publication | 10-(Prop-1-yn-1-yl)-10<i>H</i>-phenothiazine |
| Authors of publication | Umezono, Satoru; Okuno, Tsunehisa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2790 |
| a | 14.717 ± 0.006 Å |
| b | 10.631 ± 0.004 Å |
| c | 7.375 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1153.9 ± 0.8 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236148.cif 2236148.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. |
2236148.cif 2236148.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236148.cif 2236148.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. | 2236148.cif 2236148.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236148.cif 2236148.hkl |
| 69692 | 2012-12-21 | cif/ Adding structures of 2236148 via cif-deposit CGI script. |
2236148.cif |
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Users of the data should acknowledge the original authors of the
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