Information card for entry 7109326

Structure parameters

• Formula: C29 H44 Cl3 N Ni O3 Ru S4
• Calculated formula: C29 H44 Cl3 N Ni O3 Ru S4
• Title of publication: Catalytic hydrogen production by a Ni-Ru mimic of NiFe hydrogenases involves a proton-coupled electron transfer step
• Authors of publication: Sigolene Canaguier; Vincent Fourmond; Carlo U. Perotto; Jennifer Fize; Jacques Pecaut; Marc Fontecave; Martin J. Field; Vincent Artero
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5004
• a: 46.2747 ± 0.0007 Å
• b: 17.1931 ± 0.0002 Å
• c: 18.3604 ± 0.0004 Å
• α: 90°
• β: 107.238 ± 0.0018°
• γ: 90°
• Cell volume: 13951.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.077
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No