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Information card for entry 4515757
Preview
Coordinates | 4515757.cif |
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Original paper (by DOI) | HTML |
Formula | C50.31 H48.22 B Cl1.39 F4 Fe N2 Ni O1.31 S2 |
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Calculated formula | C50.307 H48.226 B Cl1.39 F4 Fe N2 Ni O1.306 S2 |
Title of publication | Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process |
Authors of publication | Brazzolotto, Deborah; Wang, Lianke; Tang, Hao; Gennari, Marcello; Queyriaux, Nicolas; Philouze, Christian; Demeshko, Serhiy; Meyer, Franc; Orio, Maylis; Artero, Vincent; Hall, Michael B.; Duboc, Carole |
Journal of publication | ACS Catalysis |
Year of publication | 2018 |
Journal volume | 8 |
Journal issue | 11 |
Pages of publication | 10658 |
a | 25.286 ± 0.005 Å |
b | 23.295 ± 0.005 Å |
c | 20.693 ± 0.004 Å |
α | 90° |
β | 127.48 ± 0.03° |
γ | 90° |
Cell volume | 9673 ± 5 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 10 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0868 |
Residual factor for significantly intense reflections | 0.0666 |
Weighted residual factors for significantly intense reflections | 0.1507 |
Weighted residual factors for all reflections included in the refinement | 0.1615 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.241 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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