Information card for entry 4337899

Structure parameters

• Formula: C71 H55 B F24 Ni P2 Ru S2
• Calculated formula: C71 H55 B F24 Ni P2 Ru S2
• Title of publication: Ni(I)/Ru(II) Model for the Ni-L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity.
• Authors of publication: Chambers, Geoffrey M.; Mitra, Joyee; Rauchfuss, Thomas B.; Stein, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4243 - 4249
• a: 11.91 ± 0.0009 Å
• b: 16.8607 ± 0.0011 Å
• c: 34.616 ± 0.003 Å
• α: 90°
• β: 96.94 ± 0.003°
• γ: 90°
• Cell volume: 6900.3 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No