Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239572
Preview
| Coordinates | 2239572.cif |
|---|---|
| Structure factors | 2239572.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{μ-<i>N</i>-[(<i>E</i>)-4-benzyloxy-2-oxidobenzylidene]-4-nitrobenzenecarbohydrazidato}bis[diaquanickel(II)] dimethylformamide tetrasolvate |
|---|---|
| Formula | C54 H66 N10 Ni2 O18 |
| Calculated formula | C54 H66 N10 Ni2 O18 |
| SMILES | c12cc(ccc1C=[N]1[Ni]3(OC(=N1)c1ccc(N(=O)=O)cc1)([O]2[Ni]12(OC(=N[N]1=Cc1c(cc(cc1)OCc1ccccc1)[O]32)c1ccc(N(=O)=O)cc1)([OH2])[OH2])([OH2])[OH2])OCc1ccccc1.N(C=O)(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C |
| Title of publication | Bis{μ-<i>N</i>-[(<i>E</i>)-4-benzyloxy-2-oxidobenzylidene]-4-nitrobenzenecarbohydrazidato}bis[diaquanickel(II)] dimethylformamide tetrasolvate |
| Authors of publication | Joseph, Bibitha; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | m211 - m212 |
| a | 8.4939 ± 0.0003 Å |
| b | 12.5451 ± 0.0006 Å |
| c | 14.6717 ± 0.0006 Å |
| α | 81.662 ± 0.002° |
| β | 75.613 ± 0.001° |
| γ | 79.442 ± 0.001° |
| Cell volume | 1480.56 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239572.cif 2239572.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239572.cif 2239572.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239572.cif 2239572.hkl |
| 113949 | 2014-05-18 | cif/ hkl/ Adding structures of 2239572 via cif-deposit CGI script. |
2239572.cif 2239572.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.