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Information card for entry 7112021
Preview
| Coordinates | 7112021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TNM2-BOD |
|---|---|
| Chemical name | bis(fluorodinitromethyl)bis(1,2,4-oxadiazole) |
| Formula | C6 N10 O14 |
| Calculated formula | C6 N10 O14 |
| SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)c1nc(c2noc(n2)C(N(=O)=O)(N(=O)=O)N(=O)=O)no1 |
| Title of publication | 5,5'-Bis-(trinitromethyl)-3,3'-bi-(1,2,4-oxadiazole): a stable ternary CNO-compound with high density |
| Authors of publication | M. A. Kettner; T. M. Klapotke |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2268 |
| a | 10.684 ± 0.0005 Å |
| b | 5.8606 ± 0.0003 Å |
| c | 23.5393 ± 0.0011 Å |
| α | 90° |
| β | 102.936 ± 0.005° |
| γ | 90° |
| Cell volume | 1436.5 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112021.cif |
| 180234 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112021.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112021.cif |
| 103344 | 2014-02-28 | cif/ Adding structures of 7112021 via cif-deposit CGI script. |
7112021.cif |
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Users of the data should acknowledge the original authors of the
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