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Information card for entry 4125386
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4125386.cif |
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Original paper (by DOI) | HTML |
Formula | C68 H116 Cl2 Cu N8 O10 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4125386.html
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