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Information card for entry 4341486
Preview
| Coordinates | 4341486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H36 N12 Ni2 O14 |
|---|---|
| Calculated formula | C38 H36 N12 Ni2 O14 |
| SMILES | [Ni]12345[N](CC[NH]6[Ni]78([N](CC6)=Cc6cc(N(=O)=O)ccc6O7)([O]4c4c(C=[N]2CCN(N(=O)=O)CC[N]1=Cc1cc(N(=O)=O)ccc1[O]58)cc(N(=O)=O)cc4)[N]#CC)=Cc1cc(N(=O)=O)ccc1O3 |
| Title of publication | Comparative DNA Binding Abilities and Phosphatase-Like Activities of Mono-, Di-, and Trinuclear Ni(II) Complexes: The Influence of Ligand Denticity, Metal-Metal Distance, and Coordinating Solvent/Anion on Kinetics Studies. |
| Authors of publication | Bhardwaj, Vimal K.; Singh, Ajnesh |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10731 - 10742 |
| a | 10.282 ± 0.0005 Å |
| b | 11.0297 ± 0.0006 Å |
| c | 19.1468 ± 0.001 Å |
| α | 99.617 ± 0.002° |
| β | 101.878 ± 0.003° |
| γ | 98.525 ± 0.003° |
| Cell volume | 2057.16 ± 0.19 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 | 0.2017 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341486.cif |
| 179517 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14. |
4341486.cif |
| 126692 | 2014-11-10 | cif/ Adding structures of 4341486 via cif-deposit CGI script. |
4341486.cif |
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Users of the data should acknowledge the original authors of the
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