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Information card for entry 4335347
Preview
| Coordinates | 4335347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(9-(2'-oxy-3'-phenylthio-5'-tert-butylphenyl)-6-methylthio-3-acetyl-5,7,8- triazanona-3,6,8-trienato(-)-2'-olato(-) kappaO,kappaO',kappaN^5^, kappaN^8^) nickel(II)] |
|---|---|
| Formula | C25 H27 N3 Ni O3 S2 |
| Calculated formula | C25 H27 N3 Ni O3 S2 |
| SMILES | [Ni]123[N](C(=N[N]3=Cc3c(O1)c(Sc1ccccc1)cc(c3)C(C)(C)C)SC)=CC(=C(O2)C)C(=O)C |
| Title of publication | Marked Stabilization of Redox States and Enhanced Catalytic Activity in Galactose Oxidase Models Based on Transition Metal S-Methylisothiosemicarbazonates with -SR Group in Ortho Position to the Phenolic Oxygen |
| Authors of publication | Vladimir B. Arion; Sonja Platzer; Peter Rapta; Peter Machata; Martin Breza; Daniel Vegh; Lothar Dunsch; Joshua Telser; Sergiu Shova; Tatiana C.O. Mac Leod; Armando J.L. Pombeiro |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 7524 - 7540 |
| a | 19.402 ± 0.003 Å |
| b | 17.236 ± 0.002 Å |
| c | 7.4354 ± 0.0009 Å |
| α | 90° |
| β | 96.593 ± 0.009° |
| γ | 90° |
| Cell volume | 2470 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179456 (current) | 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 4/33/53. |
4335347.cif |
| 101273 | 2014-02-11 | cif/ Adding structures of 4335347 via cif-deposit CGI script. |
4335347.cif |
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