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Information card for entry 2103933
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| Coordinates | 2103933.cif |
|---|---|
| Structure factors | 2103933.hkl |
| Original IUCr paper | HTML |
| Formula | C13 H24 N4 O4 |
|---|---|
| Calculated formula | C13 H24 N4 O4 |
| SMILES | C1N2CN3CN1CN(C2)C3.OC(=O)CCCCCC(=O)O |
| Title of publication | Structural phases of hexamethylenetetramine–pimelic acid (1/1): a unified description based on a stacking model |
| Authors of publication | Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 4 |
| Pages of publication | 527 - 536 |
| a | 9.5005 ± 0.0004 Å |
| b | 22.6599 ± 0.0016 Å |
| c | 14.4004 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3100.1 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.29 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.