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Information card for entry 2020311
Preview
| Coordinates | 2020311.cif |
|---|---|
| Structure factors | 2020311.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2<i>H</i>-1,4-Benzotellurazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C8 H7 N O Te |
| Calculated formula | C8 H7 N O Te |
| SMILES | [Te]1c2ccccc2NC(=O)C1 |
| 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 | 6.5667 ± 0.0009 Å |
| b | 7.892 ± 0.001 Å |
| c | 17.2051 ± 0.0015 Å |
| α | 87.291 ± 0.009° |
| β | 86.833 ± 0.005° |
| γ | 65.99 ± 0.006° |
| Cell volume | 812.95 ± 0.17 Å3 |
| Cell temperature | 180 ± 0.5 K |
| Ambient diffraction temperature | 180 ± 0.5 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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 |
2020311.cif 2020311.hkl |
| 176618 | 2016-02-17 | cif/ Updating files of 2020311, 2020312 Original log message: Adding full bibliography for 2020311--2020312.cif. |
2020311.cif 2020311.hkl |
| 176567 | 2016-02-17 | cif/ Updating files of 2020311, 2020312 Original log message: Adding full bibliography for 2020311--2020312.cif. |
2020311.cif 2020311.hkl |
| 170738 | 2015-12-06 | cif/ hkl/ Adding structures of 2020311, 2020312 via cif-deposit CGI script. |
2020311.cif 2020311.hkl |
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