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Information card for entry 1543980
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| Coordinates | 1543980.cif |
|---|---|
| Structure factors | 1543980.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(pyridin-2-yl)octanediamide |
|---|---|
| Formula | C18 H22 N4 O2 |
| Calculated formula | C18 H22 N4 O2 |
| SMILES | O=C(Nc1ncccc1)CCCCCCC(=O)Nc1ncccc1 |
| Title of publication | <i>N</i>,<i>N</i>'-Bis(pyridin-2-yl)octanediamide |
| Authors of publication | Dziuk, Błażej; Ośmiałowski, Borys; Ejsmont, Krzysztof; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161309 |
| a | 11.9289 ± 0.0007 Å |
| b | 13.2908 ± 0.0006 Å |
| c | 11.5 ± 0.0006 Å |
| α | 90° |
| β | 111.497 ± 0.007° |
| γ | 90° |
| Cell volume | 1696.43 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543980.cif 1543980.hkl |
| 186046 | 2016-08-27 | cif/ hkl/ Adding structures of 1543980 via cif-deposit CGI script. |
1543980.cif 1543980.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.