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Information card for entry 3500033
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| Coordinates | 3500033.cif |
|---|---|
| Structure factors | 3500033.hkl |
| External links | PubChem |
| Common name | Benzene, 1,4-diisocyanato- |
|---|---|
| Chemical name | 1,4-Diisocyanatobenzene |
| Formula | C8 H4 N2 O2 |
| Calculated formula | C8 H4 N2 O2 |
| Title of publication | 1,4-Diisocyanatobenzene |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2019 |
| a | 3.6601 ± 0.0002 Å |
| b | 6.0299 ± 0.0003 Å |
| c | 8.3765 ± 0.0004 Å |
| α | 103.24 ± 0.003° |
| β | 102.529 ± 0.003° |
| γ | 95.29 ± 0.003° |
| Cell volume | 173.701 ± 0.016 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500033.cif 3500033.hkl |
| 245330 | 2019-12-18 | cif/ hkl/ Updating files of 3500033 Original log message: Added Title |
3500033.cif 3500033.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500033.cif 3500033.hkl |
| 177184 | 2016-03-03 | cif/ hkl/ Adding structures of 3500033 via cif-deposit CGI script. |
3500033.cif 3500033.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.