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Information card for entry 4131932
Preview
| Coordinates | 4131932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | diaqua dichlorato bis(2-methyl-5-aminotetrazolyl) copper(II) |
|---|---|
| Chemical name | diaqua dichlorato bis(2-methyl-5-aminotetrazolyl) copper(II) |
| Formula | C4 H14 Cl2 Cu N10 O8 |
| Calculated formula | C4 H14 Cl2 Cu N10 O8 |
| SMILES | c1(N)nn(C)n[n]1[Cu](OCl(=O)=O)([n]1c(nn(C)n1)N)(OCl(=O)=O)([OH2])[OH2] |
| Title of publication | Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion. |
| Authors of publication | Wurzenberger, Maximilian H. H.; Szimhardt, Norbert; Stierstorfer, Jörg |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 9 |
| Pages of publication | 3206 - 3209 |
| a | 6.5617 ± 0.0003 Å |
| b | 7.526 ± 0.0004 Å |
| c | 9.0097 ± 0.0004 Å |
| α | 111.762 ± 0.002° |
| β | 98.711 ± 0.002° |
| γ | 104.197 ± 0.002° |
| Cell volume | 385.81 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131932.cif |
| 242010 | 2019-11-25 | cif/ Adding structures of 4131925, 4131926, 4131927, 4131928, 4131929, 4131930, 4131931, 4131932, 4131933, 4131934 via cif-deposit CGI script. |
4131932.cif |
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Users of the data should acknowledge the original authors of the
structural data.