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Information card for entry 1508426
Preview
| Coordinates | 1508426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C8 H18 N12 |
|---|---|
| Calculated formula | C8 H18 N12 |
| SMILES | Nc1[n-]nnn1.n1nnc(N)[nH]1.C1C[NH+]2CCN1CC2 |
| Title of publication | 1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates |
| Authors of publication | Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 96 - 104 |
| a | 8.7982 ± 0.0006 Å |
| b | 8.8927 ± 0.0007 Å |
| c | 9.7756 ± 0.0005 Å |
| α | 67.827 ± 0.006° |
| β | 86.181 ± 0.005° |
| γ | 71.794 ± 0.007° |
| Cell volume | 671.68 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508426.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508426.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508426.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508426.cif |
| 69149 | 2012-12-03 | cif/ Adding structures of 1508426 via cif-deposit CGI script. |
1508426.cif |
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Users of the data should acknowledge the original authors of the
structural data.