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Information card for entry 7055678
Preview
| Coordinates | 7055678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N2 |
|---|---|
| Calculated formula | C17 H18 N2 |
| SMILES | N(=C=Nc1c(C)cccc1C)c1c(C)cccc1C |
| Title of publication | Metal-free access of bulky N,N′-diarylcarbodiimides and their reduction: bulky N,N′-diarylformamidines |
| Authors of publication | Peddarao, Thota; Baishya, Ashim; Barman, Milan Kr.; Kumar, Ajay; Nembenna, Sharanappa |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7627 |
| a | 8.2782 ± 0.0002 Å |
| b | 7.7779 ± 0.0002 Å |
| c | 23.1597 ± 0.0006 Å |
| α | 90° |
| β | 99.957 ± 0.002° |
| γ | 90° |
| Cell volume | 1468.72 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0814 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1783 |
| Weighted residual factors for all reflections included in the refinement | 0.2029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.199 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055678.cif |
| 186473 | 2016-09-10 | cif/ Updating files of 7055678 Original log message: Adding full bibliography for 7055678.cif. |
7055678.cif |
| 184213 | 2016-07-05 | cif/ Adding structures of 7055678 via cif-deposit CGI script. |
7055678.cif |
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Users of the data should acknowledge the original authors of the
structural data.