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Information card for entry 4111062
Preview
| Coordinates | 4111062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ttk-061405 |
|---|---|
| Chemical name | ttk-061405 |
| Formula | C37 H49 B Fe N4 S |
| Calculated formula | C37 H49 B Fe N4 S |
| SMILES | [Fe]1234SCCC[N]51CCC[NH]2CC[NH]3CCC[NH]4CC5.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A Functional Model for the Cysteinate-Ligated Non-Heme Iron Enzyme Superoxide Reductase (SOR) |
| Authors of publication | Terutaka Kitagawa; Abhishek Dey; Priscilla Lugo-Mas; Jason B. Benedict; Werner Kaminsky; Edward Solomon; Julie A. Kovacs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14448 - 14449 |
| a | 10.996 ± 0.0002 Å |
| b | 9.879 ± 0.0002 Å |
| c | 32.593 ± 0.0008 Å |
| α | 90° |
| β | 106.557 ± 0.0007° |
| γ | 90° |
| Cell volume | 3393.76 ± 0.12 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.1786 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.1919 |
| Weighted residual factors for all reflections included in the refinement | 0.2335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178881 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111062.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4111062.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111062.cif |
| 60586 | 2012-06-15 | cif/ Adding structures of 4111062 via cif-deposit CGI script. |
4111062.cif |
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Users of the data should acknowledge the original authors of the
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