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Information card for entry 4115948
Preview
| Coordinates | 4115948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 99003a |
|---|---|
| Formula | C17 H17 N5 S |
| Calculated formula | C17 H17 N5 S |
| SMILES | S(N=n1c(nnc(n1)c1ccccc1)c1ccccc1)CCC |
| Title of publication | Nucleophile-Induced Intramolecular Dipole 1,5-Transfer and 1,6-Cyclization: Experimental and ab Initio Studies of Formation, Thermolysis, and Molecular and Electronic Structures of 3,6-Diphenyl-1-propanesulfenimido-1,2,4,5-tetrazine |
| Authors of publication | Piotr Kaszynski; Victor G. Young |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 2087 - 2095 |
| a | 6.8294 ± 0.0004 Å |
| b | 13.6781 ± 0.0009 Å |
| c | 17.5898 ± 0.0012 Å |
| α | 90° |
| β | 90.666 ± 0.001° |
| γ | 90° |
| Cell volume | 1643.01 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for all reflections | 0.0819 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Goodness-of-fit parameter for all reflections | 1.031 |
| Goodness-of-fit parameter for significantly intense reflections | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178930 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/59. |
4115948.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4115948.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115948.cif |
| 70512 | 2012-12-26 | cif/ Adding structures of 4115948 via cif-deposit CGI script. |
4115948.cif |
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