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Information card for entry 4315368
Preview
| Coordinates | 4315368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H45 Cu F11 Fe N7 O4 S |
|---|---|
| Calculated formula | C55 H45 Cu F11 Fe N7 O4 S |
| SMILES | [Cu]12(O[Fe]345[n]6c7=C(c8n5c(C(=c5[n]4c(C(=c4n3c(=C(c6cc7)c3c(F)cccc3F)cc4)c3c(F)cccc3F)cc5)c3c(F)cccc3F)cc8)c3c(F)cccc3F)[N](CCC[NH]1CCC[N]2(C)C)(C)C.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | Heme-Copper-Dioxygen Complexes: Toward Understanding Ligand-Environmental Effects on the Coordination Geometry, Electronic Structure, and Reactivity |
| Authors of publication | Zakaria Halime; Matthew T. Kieber-Emmons; Munzarin F. Qayyum; Biplab Mondal; Thirumanavelan Gandhi; Simona C. Puiu; Eduardo E. Chufán; Amy A. N. Sarjeant; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Kenneth D. Karlin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 3629 - 3645 |
| a | 21.1834 ± 0.0009 Å |
| b | 20.6453 ± 0.0008 Å |
| c | 12.5346 ± 0.0008 Å |
| α | 90° |
| β | 99.45 ± 0.004° |
| γ | 90° |
| Cell volume | 5407.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179233 (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 4/31/53. |
4315368.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315368.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315368.cif |
| 8523 | 2011-02-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4315368 via cif-deposit CGI script. |
4315368.cif |
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