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Information card for entry 7019061
Preview
| Coordinates | 7019061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H33 Cl Fe N3 O6 |
|---|---|
| Calculated formula | C17 H33 Cl Fe N3 O6 |
| SMILES | [Fe]1234(Cl)OC(=O)C[N]3(C)CC[N]4(CC(=O)O2)CC(=O)O1.[N+](CC)(CC)(CC)CC |
| Title of publication | Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases. |
| Authors of publication | Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 18 |
| Pages of publication | 5662 - 5677 |
| a | 9.5847 ± 0.0019 Å |
| b | 11.024 ± 0.002 Å |
| c | 10.765 ± 0.002 Å |
| α | 90° |
| β | 105.97 ± 0.03° |
| γ | 90° |
| Cell volume | 1093.5 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179894 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90. |
7019061.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019061.cif |
| 60429 | 2012-06-14 | cif/ Adding structures of 7019061, 7019062, 7019063, 7019064, 7019065 via cif-deposit CGI script. |
7019061.cif |
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Users of the data should acknowledge the original authors of the
structural data.