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Information card for entry 2241115
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| Coordinates | 2241115.cif |
|---|---|
| Structure factors | 2241115.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>-Tris[(1,3-benzothiazol-2-yl)methyl]amine |
|---|---|
| Formula | C26 H23 N4 O0.5 S3 |
| Calculated formula | C24 H18 N4 S3 |
| SMILES | s1c(nc2c1cccc2)CN(Cc1sc2ccccc2n1)Cc1sc2ccccc2n1 |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>-tris[(1,3-benzothiazol-2-yl)methyl]amine |
| Authors of publication | Mdluli, Velabo; Golen, James A.; Rheingold, Arnold L.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o786 - o787 |
| a | 6.653 ± 0.0003 Å |
| b | 14.3098 ± 0.0006 Å |
| c | 14.5822 ± 0.0007 Å |
| α | 61.471 ± 0.001° |
| β | 88.474 ± 0.002° |
| γ | 79.138 ± 0.001° |
| Cell volume | 1194.61 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241115.cif 2241115.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2241115.cif 2241115.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241115.cif 2241115.hkl |
| 158368 | 2015-09-26 | cif/ hkl/ Adding structures of 2241115 via cif-deposit CGI script. |
2241115.cif 2241115.hkl |
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Users of the data should acknowledge the original authors of the
structural data.