Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7051605
Preview
| Coordinates | 7051605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2-methyl-5-nitrotetrazole |
|---|---|
| Chemical name | 2-methyl-5-nitrotetrazole |
| Formula | C2 H3 N5 O2 |
| Calculated formula | C2 H3 N5 O2 |
| SMILES | O=N(=O)c1nnn(n1)C |
| Title of publication | Neutral 5-nitrotetrazoles: easy initiation with low pollution |
| Authors of publication | Klapötke, Thomas M.; Sabaté, Carles Miró; Stierstorfer, Jörg |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2009 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 136 |
| a | 6.3305 ± 0.0013 Å |
| b | 4.9929 ± 0.001 Å |
| c | 16.388 ± 0.003 Å |
| α | 90° |
| β | 97.13 ± 0.03° |
| γ | 90° |
| Cell volume | 513.98 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051605.cif |
| 180070 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16. |
7051605.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051605.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051605.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051605.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.