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Information card for entry 2103908
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| Coordinates | 2103908.cif |
|---|---|
| Structure factors | 2103908.hkl |
| Original IUCr paper | HTML |
| Formula | C17 H32 N4 O4 |
|---|---|
| Calculated formula | C17 H32 N4 O4 |
| SMILES | C1N2CN3CN1CN(C2)C3.OC(=O)CCCCCCCCCC(=O)O |
| Title of publication | Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature |
| Authors of publication | Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 3 |
| Pages of publication | 416 - 427 |
| a | 5.897 ± 0.0003 Å |
| b | 27.7416 ± 0.0019 Å |
| c | 23.4968 ± 0.0012 Å |
| α | 90° |
| β | 102.981 ± 0.005° |
| γ | 90° |
| Cell volume | 3745.7 ± 0.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.24 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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