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Information card for entry 4029629
Preview
| Coordinates | 4029629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H23 Br N4 O |
|---|---|
| Calculated formula | C14 H23 Br N4 O |
| SMILES | [Br-].C12C[N+]3(CC(N1)NC(C3)N2)Cc1ccccc1.OC |
| Title of publication | Urotropine isomer (1,4,6,10-tetraazaadamantane): synthesis, structure, and chemistry. |
| Authors of publication | Semakin, Artem N.; Sukhorukov, Alexey Yu; Nelyubina, Yulia V.; Khomutova, Yulia A.; Ioffe, Sema L.; Tartakovsky, Vladimir A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6079 - 6086 |
| a | 8.7493 ± 0.0012 Å |
| b | 9.6705 ± 0.0014 Å |
| c | 10.0013 ± 0.0014 Å |
| α | 81.549 ± 0.002° |
| β | 65.834 ± 0.002° |
| γ | 75.133 ± 0.002° |
| Cell volume | 745.36 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029629.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029629.cif |
| 119171 | 2014-07-05 | cif/ Updating files of 4029629 Original log message: Adding full bibliography for 4029629.cif. |
4029629.cif |
| 118014 | 2014-06-25 | cif/ Adding structures of 4029629 via cif-deposit CGI script. |
4029629.cif |
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Users of the data should acknowledge the original authors of the
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