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Information card for entry 7019064
Preview
| Coordinates | 7019064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | '(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato- N,N',O,O')-diiron(iii) |
|---|---|
| Chemical name | '(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato-N,N',O,O')-diiron(iii) |
| Formula | C34 H64 Fe4 N8 O20 |
| Calculated formula | C34 H36 Fe4 N8 O22 |
| SMILES | C1C[N]2(CC(=O)O[Fe]3452[N]1(CC(O3)=[O][Fe]1236[N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O][Fe]123(O4)[N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O][Fe]123([N](CC[N]1(CC(=O)O2)C)(CC(O3)=[O]5)C)O6)C)C)C)C.CO.CO.O.O |
| 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 | 12.882 ± 0.0005 Å |
| b | 12.882 ± 0.0005 Å |
| c | 13.7401 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2280.11 ± 0.17 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 5 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.314 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211691 (current) | 2018-10-29 | cif/7: Fixing Z values and formulae |
7019064.cif |
| 179894 | 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. |
7019064.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019064.cif |
| 60429 | 2012-06-14 | cif/ Adding structures of 7019061, 7019062, 7019063, 7019064, 7019065 via cif-deposit CGI script. |
7019064.cif |
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