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Information card for entry 7245706
Preview
| Coordinates | 7245706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 N2 |
|---|---|
| Calculated formula | C30 H32 N2 |
| SMILES | C(CN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Solid-state stability of Z’ < 1 and Z’ = 2 polymorphs of N,N,N’,N’-tetrabenzylethylenediamine: a combined experimental and theoretical study. |
| Authors of publication | Wang, Zhen; Cui, Xiaoxiao; Famulari, Antonino; Marti-Rujas, Javier; Kariuki, Benson; Guo, Fang |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 39.0954 ± 0.0015 Å |
| b | 12.9175 ± 0.0006 Å |
| c | 20.067 ± 0.0006 Å |
| α | 90° |
| β | 93.649 ± 0.003° |
| γ | 90° |
| Cell volume | 10113.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1993 |
| Weighted residual factors for all reflections included in the refinement | 0.2334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278718 (current) | 2022-10-22 | cif/ Adding structures of 7245706, 7245707 via cif-deposit CGI script. |
7245706.cif |
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