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Information card for entry 4039021
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| Coordinates | 4039021.cif |
|---|---|
| Structure factors | 4039021.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,6-diaminobenzene-1,3-diaminium 2,5-diaminobenzene-1,4-diaminium dichloride |
|---|---|
| Formula | C6 H12 Cl2 N4 |
| Calculated formula | C6 H12 Cl2 N4 |
| Title of publication | Refreshing the Legacy of Rudolf Nietzki: Benzene-1,2,4,5-tetramine and Related Compounds |
| Authors of publication | Johann O. E. Sosoe; Cédric Malveau; Thierry Maris; Radu Iftimie; James D. Wuest |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2023 |
| Journal volume | 88 |
| Pages of publication | 16302 - 16314 |
| a | 9.4236 ± 0.0006 Å |
| b | 14.5883 ± 0.001 Å |
| c | 9.7872 ± 0.0007 Å |
| α | 90° |
| β | 94.083 ± 0.003° |
| γ | 90° |
| Cell volume | 1342.07 ± 0.16 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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 |
|---|---|---|---|
| 288033 (current) | 2023-12-05 | cif/ hkl/ Adding structures of 4039021 via cif-deposit CGI script. |
4039021.cif 4039021.hkl |
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Users of the data should acknowledge the original authors of the
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