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Information card for entry 4330529
Preview
| Coordinates | 4330529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H38 N4 Ni O6 |
|---|---|
| Calculated formula | C34 H38 N4 Ni O6 |
| SMILES | [Ni]1234([N](=Cc5c(ccc6ccccc56)O1)[C@](C[OH]2)(CO)C)[N](=Cc1c(ccc2ccccc12)O3)[C@](C[OH]4)(CO)C.C(#N)C.C(#N)C.[Ni]1234([N](=Cc5c(ccc6ccccc56)O1)[C@@](C[OH]2)(CO)C)[N](=Cc1c(ccc2ccccc12)O3)[C@@](C[OH]4)(CO)C.C(#N)C.C(#N)C |
| Title of publication | Employment of a New Tripodal Ligand for the Synthesis of Cobalt(II/III), Nickel(II), and Copper(II) Clusters: Magnetic, Optical, and Thermal Properties |
| Authors of publication | Angelos B. Canaj; Demetrios I. Tzimopoulos; Aggelos Philippidis; George E. Kostakis; Constantinos J. Milios |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 10461 - 10470 |
| a | 8.7371 ± 0.0017 Å |
| b | 13.993 ± 0.002 Å |
| c | 15.172 ± 0.003 Å |
| α | 110.521 ± 0.013° |
| β | 103.869 ± 0.015° |
| γ | 103.934 ± 0.014° |
| Cell volume | 1575.2 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4330529.cif |
| 179408 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05. |
4330529.cif |
| 79800 | 2013-04-05 | cif/ Adding structures of 4330529 via cif-deposit CGI script. |
4330529.cif |
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