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Information card for entry 2020312
Preview
| Coordinates | 2020312.cif |
|---|---|
| Structure factors | 2020312.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,3-Dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C9 H9 N O Te |
| Calculated formula | C9 H9 N O Te |
| SMILES | [Te]1c2c(NC(=O)CC1)cccc2 |
| Title of publication | The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one |
| Authors of publication | Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 1 - 5 |
| a | 7.7404 ± 0.0003 Å |
| b | 9.6523 ± 0.0005 Å |
| c | 24.4699 ± 0.001 Å |
| α | 90° |
| β | 96 ± 0.002° |
| γ | 90° |
| Cell volume | 1818.2 ± 0.14 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020312.cif 2020312.hkl |
| 176618 | 2016-02-17 | cif/ Updating files of 2020311, 2020312 Original log message: Adding full bibliography for 2020311--2020312.cif. |
2020312.cif 2020312.hkl |
| 176567 | 2016-02-17 | cif/ Updating files of 2020311, 2020312 Original log message: Adding full bibliography for 2020311--2020312.cif. |
2020312.cif 2020312.hkl |
| 170738 | 2015-12-06 | cif/ hkl/ Adding structures of 2020311, 2020312 via cif-deposit CGI script. |
2020312.cif 2020312.hkl |
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