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Information card for entry 1554058
Preview
| Coordinates | 1554058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(piperidin-1-yl(pyridin-4-yl)methyl)urea |
|---|---|
| Formula | C12 H18 N4 O |
| Calculated formula | C12 H18 N4 O |
| SMILES | O=C(NC(N1CCCCC1)c1ccncc1)N |
| Title of publication | Interactions and Inhibition Effect of Urea-Derived Mannich Bases on a Mild Steel Surface in HCl |
| Authors of publication | Jeeva, Mani; Prabhu, G. Venkatesa; Boobalan, Maria susai; Rajesh, Chinnaiyan Mahalingam |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 38 |
| Pages of publication | 22025 |
| a | 12.663 ± 0.0017 Å |
| b | 33.528 ± 0.004 Å |
| c | 12.2027 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5180.8 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554058.cif |
| 236513 | 2019-11-24 | cif/ Adding structures of 1554058 via cif-deposit CGI script. |
1554058.cif |
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Users of the data should acknowledge the original authors of the
structural data.