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Information card for entry 4330530
Preview
| Coordinates | 4330530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C102 H136 N6 Ni8 O34 S |
|---|---|
| Calculated formula | C102 H136 N6 Ni8 O34 S |
| SMILES | [N]12=Cc3c(O[Ni]452([O]26C[C@]7(C[OH][Ni]89%102[O]4(C[C@]1(C[OH]8)C)[Ni]124(Oc8c(c%11ccccc%11cc8)C=[N]1[C@](C[OH]%10)(C[O]92[Ni]16([N]7=Cc2c(O1)ccc1c2cccc1)([O]54C)[OH]C)C)[OH]C)C)[OH]C)ccc1c3cccc1.S(=O)(=O)([O-])[O-].CO.CO.c12c(c3ccccc3cc2)C=[N]2[C@@]3(C[O]45[Ni]678([N](=Cc9c(O6)ccc6c9cccc6)[C@@]6(C[O]97[Ni]74([OH]C3)([OH]C6)[O]34C[C@@]([N]6[Ni]94(Oc4c(C=6)c6ccccc6cc4)([O]8(C)[Ni]253(O1)[OH]C)[OH]C)(C[OH]7)C)C)[OH]C)C.CO.CO |
| 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 | 19.5108 ± 0.0011 Å |
| b | 24.3167 ± 0.0012 Å |
| c | 23.3917 ± 0.0011 Å |
| α | 90° |
| β | 104.115 ± 0.004° |
| γ | 90° |
| Cell volume | 10762.9 ± 1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4330530.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. |
4330530.cif |
| 79801 | 2013-04-05 | cif/ Adding structures of 4330530 via cif-deposit CGI script. |
4330530.cif |
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Users of the data should acknowledge the original authors of the
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