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Information card for entry 4125386
Preview
| Coordinates | 4125386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H116 Cl2 Cu N8 O10 |
|---|---|
| Calculated formula | C68 H116 Cl2 Cu N8 O10 |
| Title of publication | Critical Aspects of Heme-Peroxo-Cu Complex Structure and Nature of Proton Source Dictate Metal-Operoxo Breakage versus Reductive O-O Cleavage Chemistry. |
| Authors of publication | Adam, Suzanne M.; Garcia-Bosch, Isaac; Schaefer, Andrew W.; Sharma, Savita K.; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 1 |
| Pages of publication | 472 - 481 |
| a | 10.79777 ± 0.00008 Å |
| b | 18.02876 ± 0.00011 Å |
| c | 18.36383 ± 0.00014 Å |
| α | 90° |
| β | 95.7982 ± 0.0007° |
| γ | 90° |
| Cell volume | 3556.6 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125386.cif |
| 193466 | 2017-03-04 | cif/ Updating files of 4125386 Original log message: Adding full bibliography for 4125386.cif. |
4125386.cif |
| 189615 | 2017-01-01 | cif/ Adding structures of 4125386 via cif-deposit CGI script. |
4125386.cif |
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Users of the data should acknowledge the original authors of the
structural data.