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Information card for entry 2018779
Preview
| Coordinates | 2018779.cif |
|---|---|
| Structure factors | 2018779.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Chlorofuro[3,2-<i>e</i>][2,1,3]benzoxatellurazole |
|---|---|
| Formula | C8 H4 Cl N O2 Te |
| Calculated formula | C8 H4 Cl N O2 Te |
| SMILES | [Te]1(Cl)[O]=Nc2c1ccc1occc21 |
| Title of publication | 1-Chlorofuro[3,2-<i>e</i>][2,1,3]benzoxatellurazole |
| Authors of publication | Watkins, Jennifer M.; Fronczek, Frank R.; Zehnder, Ralph A.; Junk, Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 156 - 157 |
| a | 9.9504 ± 0.0015 Å |
| b | 8.849 ± 0.0014 Å |
| c | 10.0077 ± 0.0016 Å |
| α | 90° |
| β | 99.731 ± 0.009° |
| γ | 90° |
| Cell volume | 868.5 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 6 |
| 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018779.cif 2018779.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018779.cif 2018779.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018779.cif 2018779.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018779.cif 2018779.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018779.cif 2018779.hkl |
| 75304 | 2013-03-09 | cif/ Adding structures of 2018779 via cif-deposit CGI script. |
2018779.cif |
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Users of the data should acknowledge the original authors of the
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