Information card for entry 4515757

Structure parameters

• Formula: C50.31 H48.22 B Cl1.39 F4 Fe N2 Ni O1.31 S2
• 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 ų
• 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