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Information card for entry 7224981
Preview
| Coordinates | 7224981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H28 N6 |
|---|---|
| Calculated formula | C16 H28 N6 |
| SMILES | c1(N=C(N(C)C)N(C)C)ccc(cc1)N=C(N(C)C)N(C)C |
| Title of publication | Bent and twisted: the electronic structure of 2-azapropenylium ions obtained by guanidine oxidation |
| Authors of publication | Hornung, Julius; Hübner, Olaf; Kaifer, Elisabeth; Himmel, Hans-Jörg |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 45 |
| Pages of publication | 39323 |
| a | 6.912 ± 0.0014 Å |
| b | 8.356 ± 0.0017 Å |
| c | 8.844 ± 0.0018 Å |
| α | 110.9 ± 0.03° |
| β | 97.94 ± 0.03° |
| γ | 111.5 ± 0.03° |
| Cell volume | 422.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182239 (current) | 2016-04-21 | cif/ Adding structures of 7224980, 7224981 via cif-deposit CGI script. |
7224981.cif |
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Users of the data should acknowledge the original authors of the
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