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Information card for entry 7053238
Preview
| Coordinates | 7053238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | octaaquadysprosium 5,5'-azobis[tetrazolide] |
|---|---|
| Formula | C6 H32 Dy2 N30 O16 |
| Calculated formula | C6 H32 Dy2 N30 O16 |
| SMILES | c1(/N=N/c2[n-]nnn2)[n-]nnn1.[Dy]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(/c1[n-]nnn1)=N\c1[n-]nnn1.c1(/N=N/c2[n-]nnn2)[n-]nnn1.[Dy]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2] |
| Title of publication | An unusually water-poor 5,5′-azobistetrazolate of dysprosium: stabilization of a nitrogen-rich heterocycle by a minimum of hydrogen bonds |
| Authors of publication | Knoll, Christian; Müller, Danny; Giester, Gerald; Ofner, Johannes; Lendl, Bernhard; Weinberger, Peter; Steinhauser, Georg |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 12 |
| Pages of publication | 3840 |
| a | 8.077 ± 0.001 Å |
| b | 9.435 ± 0.001 Å |
| c | 12.681 ± 0.002 Å |
| α | 70.06 ± 0.01° |
| β | 80.19 ± 0.01° |
| γ | 67.97 ± 0.01° |
| Cell volume | 841.1 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
7053238.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. |
7053238.cif |
| 91642 | 2013-12-13 | cif/ Adding structures of 7053238 via cif-deposit CGI script. |
7053238.cif |
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