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Information card for entry 7154285
Preview
| Coordinates | 7154285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H56 Cl Fe N6 O6 |
|---|---|
| Calculated formula | C60 H56 Cl Fe N6 O6 |
| 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 | 15.2 ± 0.0013 Å |
| b | 16.065 ± 0.0015 Å |
| c | 16.305 ± 0.0016 Å |
| α | 115.096 ± 0.008° |
| β | 116.65 ± 0.001° |
| γ | 94.005 ± 0.004° |
| Cell volume | 3051.7 ± 0.6 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.2083 |
| Weighted residual factors for all reflections included in the refinement | 0.2204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7154285.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. |
7154285.cif |
| 129577 | 2015-01-13 | cif/ Adding structures of 7154280, 7154281, 7154282, 7154283, 7154284, 7154285 via cif-deposit CGI script. |
7154285.cif |
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Users of the data should acknowledge the original authors of the
structural data.