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Information card for entry 7154284
Preview
| Coordinates | 7154284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H54 Cl Fe N6 O6 |
|---|---|
| Calculated formula | C59 H54 Cl Fe N6 O6 |
| SMILES | [Fe]123(Cl)n4c5=C(c6[n]3c(=C3c7n2c(C(=c2[n]1c(C(=c4cc5)c1c(OCCCCCCCOc4c3cc(cc4)C(C)(C)C)ccc(c1)C(C)(C)C)cc2)c1ccc(N(=O)=O)cc1)cc7)cc6)c1ccc(N(=O)=O)cc1 |
| Title of publication | Fractional transfer of a free unpaired electron to overcome energy barriers in the formation of Fe(4+) from Fe(3+) during the core contraction of macrocycles: implication for heme distortion. |
| Authors of publication | Liu, Qiuhua; Zhou, Xiaochun; Liu, Haomin; Zhang, Xi; Zhou, Zaichun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 2939 - 2946 |
| a | 14.0827 ± 0.0012 Å |
| b | 16.3185 ± 0.0017 Å |
| c | 16.6591 ± 0.0018 Å |
| α | 62.671 ± 0.012° |
| β | 75 ± 0.02° |
| γ | 71.377 ± 0.019° |
| Cell volume | 3194.3 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.2092 |
| Weighted residual factors for all reflections included in the refinement | 0.2225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180328 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/42. |
7154284.cif |
| 133500 | 2015-03-06 | cif/ Updating files of 7154280, 7154281, 7154282, 7154283, 7154284, 7154285 Original log message: Adding full bibliography for 7154280--7154285.cif. |
7154284.cif |
| 129577 | 2015-01-13 | cif/ Adding structures of 7154280, 7154281, 7154282, 7154283, 7154284, 7154285 via cif-deposit CGI script. |
7154284.cif |
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Users of the data should acknowledge the original authors of the
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