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Information card for entry 7053224
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| Coordinates | 7053224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | carbohydrazidinium 1-methoxy-5-nitroiminotetrazolate |
|---|---|
| Chemical name | carbohydrazidinium 1-methoxy-5-nitroiminotetrazolate |
| Formula | C5 H14 N16 O7 |
| Calculated formula | C5 H14 N16 O7 |
| SMILES | c1(n(nnn1)OC)N=N([O-])=O.c1(n(nnn1)OC)N=N([O-])=O.O=C(N[NH3+])N[NH3+] |
| Title of publication | Energetic salts based on 1-methoxy-5-nitroiminotetrazole |
| Authors of publication | Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 4 |
| Pages of publication | 1180 |
| a | 7.3715 ± 0.0001 Å |
| b | 7.4426 ± 0.0001 Å |
| c | 15.3365 ± 0.0003 Å |
| α | 101.616 ± 0.003° |
| β | 97.451 ± 0.001° |
| γ | 94.214 ± 0.005° |
| Cell volume | 812.91 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053224.cif |
| 180086 | 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 7/05/32. |
7053224.cif |
| 90695 | 2013-11-18 | cif/ Adding structures of 7053219, 7053220, 7053221, 7053222, 7053223, 7053224, 7053225 via cif-deposit CGI script. |
7053224.cif |
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Users of the data should acknowledge the original authors of the
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