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Information card for entry 4320163
Preview
| Coordinates | 4320163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Co2(OH)(Ph4DBA)(TMEDA)2(OTf)].PhCH3 |
|---|---|
| Formula | C60 H67 Co2 F3 N4 O9 S |
| Calculated formula | C60 H66 Co2 F3 N4 O9 S |
| SMILES | [Co]123([OH][Co]45([O]=C(O1)C(c1cccc6c1oc1c(cccc61)C(C(=[O]5)O3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](CC[N]4(C)C)(C)C)(OS(=O)(=O)C(F)(F)F)[N](C)(C)CC[N]2(C)C.c1(ccccc1)C |
| Title of publication | Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with a Terminal Hydroperoxide Ligand: Models for Hemerythrin |
| Authors of publication | Tadashi J. Mizoguchi; Jane Kuzelka; Bernhard Spingler; Jennifer L. DuBois; Roman M. Davydov; Britt Hedman; Keith O. Hodgson; Stephen J. Lippard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 4662 - 4673 |
| a | 12.1202 ± 0.0004 Å |
| b | 16.3151 ± 0.0005 Å |
| c | 29.2527 ± 0.0009 Å |
| α | 90° |
| β | 99.27 ± 0.001° |
| γ | 90° |
| Cell volume | 5709 ± 0.3 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179304 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/01. |
4320163.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320163.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320163.cif |
| 17062 | 2011-04-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4320163 via cif-deposit CGI script. |
4320163.cif |
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