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Information card for entry 4335344
Preview
| Coordinates | 4335344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 9-(2'-Hydroxy-3'-methylthio-5'-tert-butylphenyl)-6-methylthio-3-acetyl- 5,7,8-triazanona-3,6,8-trien-2-one |
|---|---|
| Formula | C20 H27 N3 O3 S2 |
| Calculated formula | C20 H27 N3 O3 S2 |
| SMILES | S(\C(=N/N=C/c1c(O)c(SC)cc(c1)C(C)(C)C)NC=C(C(=O)C)C(=O)C)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 | 17.0432 ± 0.0017 Å |
| b | 7.7185 ± 0.0007 Å |
| c | 32.514 ± 0.003 Å |
| α | 90° |
| β | 99.084 ± 0.008° |
| γ | 90° |
| Cell volume | 4223.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4335344.cif |
| 101270 | 2014-02-11 | cif/ Adding structures of 4335344 via cif-deposit CGI script. |
4335344.cif |
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Users of the data should acknowledge the original authors of the
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