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Information card for entry 7215634
Preview
| Coordinates | 7215634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H5 N9 O3 |
|---|---|
| Calculated formula | C3 H5 N9 O3 |
| SMILES | O.O=N(=O)c1nnn(n1)Cc1[nH]nnn1 |
| Title of publication | Synthesis and properties of 5-nitrotetrazole derivatives as new energetic materials |
| Authors of publication | Klapötke, Thomas M.; Miró Sabaté, Carles; Rasp, Matthias |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2009 |
| Journal volume | 19 |
| Journal issue | 15 |
| Pages of publication | 2240 |
| a | 6.3238 ± 0.0005 Å |
| b | 4.9208 ± 0.0004 Å |
| c | 13.0318 ± 0.0012 Å |
| α | 90° |
| β | 101.132 ± 0.009° |
| γ | 90° |
| Cell volume | 397.9 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0503 |
| Weighted residual factors for all reflections included in the refinement | 0.0589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200617 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
7215634.cif |
| 180487 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56. |
7215634.cif |
| 112647 | 2014-05-03 | cif/ Adding structures of 7215633, 7215634, 7215635, 7215636 via cif-deposit CGI script. |
7215634.cif |
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Users of the data should acknowledge the original authors of the
structural data.