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Information card for entry 4110840
Preview
| Coordinates | 4110840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | SD01 |
|---|---|
| Chemical name | SD01 |
| Formula | C22 H40 Cl Fe N6 O3 S3 |
| Calculated formula | C22 H40 Cl Fe N6 O3 S3 |
| SMILES | [Fe]1234(S(=O)C(C(=[N]1CC[NH2]4)C)(C)C)SC(C(=[N]3CC[NH2]2)C)(C)C.[Cl-].S(=O)(=O)(c1ccccc1)N.N#CC |
| Title of publication | How Does Single Oxygen Atom Addition Affect the Properties of an Fe-Nitrile Hydratase Analogue? The Compensatory Role of the Unmodified Thiolate |
| Authors of publication | Priscilla Lugo-Mas; Abhishek Dey; Liang Xu; Steven D. Davin; Jason Benedict; Werner Kaminsky; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Julie A. Kovacs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 11211 - 11221 |
| a | 13.55 ± 0.0008 Å |
| b | 9.918 ± 0.0006 Å |
| c | 25.004 ± 0.0019 Å |
| α | 90° |
| β | 117.413 ± 0.002° |
| γ | 90° |
| Cell volume | 2982.9 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.125 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178879 (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 4/11/08. |
4110840.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110840.cif |
| 59692 | 2012-06-13 | cif/ Adding structures of 4110840 via cif-deposit CGI script. |
4110840.cif |
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Users of the data should acknowledge the original authors of the
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