Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7020068
Preview
| Coordinates | 7020068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | diaminouronium 5,5-azoxytetrazolete tetrahydrate |
|---|---|
| Chemical name | diaminouronium 5,5-azoxytetrazolete tetrahydrate |
| Formula | C5 H18 N24 O7 |
| Calculated formula | C5 H18 N24 O7 |
| SMILES | [O-]N(=Nc1nnn[nH]1)=c1nnnn1.[O-]N(=Nc1nnn[nH]1)=c1nnnn1.O=C(N[NH3+])N[NH3+].O.O.O.O |
| Title of publication | 5,5'-Azoxytetrazolates - a new nitrogen-rich dianion and its comparison to 5,5'-azotetrazolate. |
| Authors of publication | Fischer, Niko; Hüll, Katharina; Klapötke, Thomas M; Stierstorfer, Jörg; Laus, Gerhard; Hummel, Michael; Froschauer, Carmen; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 36 |
| Pages of publication | 11201 - 11211 |
| a | 13.0674 ± 0.001 Å |
| b | 6.8891 ± 0.0007 Å |
| c | 24.3334 ± 0.0018 Å |
| α | 90° |
| β | 104.661 ± 0.007° |
| γ | 90° |
| Cell volume | 2119.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.0659 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179904 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/00. |
7020068.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020068.cif |
| 66535 | 2012-09-11 | cif/ Adding structures of 7020063, 7020064, 7020065, 7020066, 7020067, 7020068 via cif-deposit CGI script. |
7020068.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.