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Information card for entry 4039023
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| Coordinates | 4039023.cif |
|---|---|
| Structure factors | 4039023.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,6-Diiminocyclohexa-1,4-diene-1,4-diamine |
|---|---|
| Formula | C6 H8 N4 |
| Calculated formula | C6 H8 N4 |
| SMILES | N=C1C=C(N)C(=N)C=C1N |
| 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 | 10.7151 ± 0.001 Å |
| b | 7.784 ± 0.0008 Å |
| c | 7.291 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 608.12 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288035 (current) | 2023-12-05 | cif/ hkl/ Adding structures of 4039023 via cif-deposit CGI script. |
4039023.cif 4039023.hkl |
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