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Information card for entry 7227951
Preview
| Coordinates | 7227951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H16 N18 O6 |
|---|---|
| Calculated formula | C6 H16 N18 O6 |
| Title of publication | The novel compound dimethylamine-5,5′-bistetrazole-1,1′-diolate: crystal structure, thermal investigation, safety evaluation and theoretical studies |
| Authors of publication | Yu, Yuehai; Chen, Shusen; Li, Xin; Jin, Shaohua; Li, Lijie; Zhang, Guangyuan; Ma, Xiao; Shu, Qinghai |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 30 |
| Pages of publication | 18523 |
| a | 4.864 ± 0.004 Å |
| b | 25.342 ± 0.02 Å |
| c | 6.732 ± 0.005 Å |
| α | 90° |
| β | 100.365 ± 0.009° |
| γ | 90° |
| Cell volume | 816.3 ± 1.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.13 |
| Residual factor for significantly intense reflections | 0.1042 |
| Weighted residual factors for significantly intense reflections | 0.2663 |
| Weighted residual factors for all reflections included in the refinement | 0.2781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227951.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7227951.cif |
| 194636 | 2017-03-31 | cif/ Adding structures of 7227951 via cif-deposit CGI script. |
7227951.cif |
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Users of the data should acknowledge the original authors of the
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