Information card for entry 7044185

Structure parameters

• Formula: C20 H16 Fe2 N4 S4
• Calculated formula: C20 H16 Fe2 N4 S4
• Title of publication: Iron(II) Complexes of 2-Mercaptopyridine as Rubredoxin Site Analogues
• Authors of publication: Halder, Partha; Ghorai, Santanu; Banerjee, Sridhar; Mondal, Biswajit; Rana, Atanu
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 27.8033 ± 0.001 Å
• b: 27.8033 ± 0.001 Å
• c: 21.6926 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14522.3 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No