Information card for entry 7020587

Structure parameters

• Formula: C34 H34 B Cl4 F4 Fe I Ni O3 P2 S2
• Calculated formula: C34 H34 B1.001 Cl4 F4.004 Fe I Ni O3 P2 S2
• Title of publication: Nickel-iron dithiolates related to the deactivated [NiFe]-hydrogenases.
• Authors of publication: Schilter, David; Rauchfuss, Thomas B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 43
• Pages of publication: 13324 - 13329
• a: 22.9159 ± 0.0006 Å
• b: 17.9577 ± 0.0005 Å
• c: 21.4995 ± 0.0006 Å
• α: 90°
• β: 107.871 ± 0.002°
• γ: 90°
• Cell volume: 8420.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 11
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No