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Information card for entry 4314878
Preview
| Coordinates | 4314878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H66 Cl4 Fe2 N10 O6 S4 |
|---|---|
| Calculated formula | C60 H66 Cl4 Fe2 N10 O6 S4 |
| SMILES | c12N3[Fe]45(N(c1cc(Cl)c(c2)Cl)C(=O)c1ccccc1S4)(N=O)[S](c1ccccc1C3=O)[Fe]123(N(C(=O)c4c(cccc4)[S]52)c2cc(c(cc2N1C(=O)c1ccccc1S3)Cl)Cl)N=O.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.N#CC |
| Title of publication | Binding of Nitric Oxide to a Synthetic Model of Iron-Containing Nitrile Hydratase (Fe-NHase) and Its Photorelease: Relevance to Photoregulation of Fe-NHase by NO |
| Authors of publication | Michael J. Rose; Nolan M. Betterley; Allen G. Oliver; Pradip K. Mascharak |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1854 - 1864 |
| a | 10.619 ± 0.002 Å |
| b | 12.631 ± 0.003 Å |
| c | 13.651 ± 0.003 Å |
| α | 66.951 ± 0.004° |
| β | 69.002 ± 0.004° |
| γ | 71.607 ± 0.004° |
| Cell volume | 1539.9 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179228 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48. |
4314878.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314878.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314878.cif |
| 8021 | 2011-02-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4314878 via cif-deposit CGI script. |
4314878.cif |
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