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Information card for entry 4319848
Preview
| Coordinates | 4319848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00016 |
|---|---|
| Formula | C37 H52 F3 Fe N4 O5 S |
| Calculated formula | C37 H52 F3 Fe N4 O5 S |
| SMILES | [Fe]1234(Oc5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@H]1CCCC[C@@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.[Fe]1234(Oc5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)[N]([C@@H]1CCCC[C@H]1[N]2(C)Cc1[n]4c(ccc1)C)(C)Cc1[n]3c(ccc1)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes |
| Authors of publication | Du-Hwan Jo; Yu-Min Chiou; Lawrence Que |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 3181 - 3190 |
| a | 8.517 ± 0.001 Å |
| b | 50.379 ± 0.006 Å |
| c | 9.874 ± 0.001 Å |
| α | 90 ± 0.003° |
| β | 105.938 ± 0.003° |
| γ | 90 ± 0.003° |
| Cell volume | 4073.9 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1115 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179278 (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 4/31/98. |
4319848.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319848.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319848.cif |
| 16653 | 2011-03-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4319848 via cif-deposit CGI script. |
4319848.cif |
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