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Information card for entry 2241115
Preview
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 |
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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.