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Information card for entry 7060623
Preview
| Coordinates | 7060623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dinitrato tris(1-cyclobutyl-5H-tetrazolyl) copper(II) |
|---|---|
| Chemical name | dinitrato tris(1-cyclobutyl-5H-tetrazolyl) copper(II) |
| Formula | C15 H24 Cu N14 O6 |
| Calculated formula | C15 H24 Cu N14 O6 |
| SMILES | [Cu](ON(=O)=O)(ON(=O)=O)([n]1nnn(C2CCC2)c1)([n]1nnn(C2CCC2)c1)[n]1nnn(c1)C1CCC1 |
| Title of publication | Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles |
| Authors of publication | Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 25 |
| Pages of publication | 11042 - 11050 |
| a | 10.4489 ± 0.0004 Å |
| b | 13.0298 ± 0.0005 Å |
| c | 17.6353 ± 0.0007 Å |
| α | 90° |
| β | 102.235 ± 0.004° |
| γ | 90° |
| Cell volume | 2346.46 ± 0.16 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060623.cif |
| 267220 | 2021-07-05 | cif/ Updating files of 7060620, 7060621, 7060622, 7060623, 7060624, 7060625, 7060626, 7060627, 7060628, 7060629, 7060630, 7060631, 7060632, 7060633, 7060634, 7060635, 7060636, 7060637, 7060638, 7060639, 7060640 Original log message: Adding full bibliography for 7060620--7060640.cif. |
7060623.cif |
| 264717 | 2021-04-30 | cif/ Adding structures of 7060620, 7060621, 7060622, 7060623, 7060624, 7060625, 7060626, 7060627, 7060628, 7060629, 7060630, 7060631, 7060632, 7060633, 7060634, 7060635, 7060636, 7060637, 7060638, 7060639, 7060640 via cif-deposit CGI script. |
7060623.cif |
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Users of the data should acknowledge the original authors of the
structural data.