Information card for entry 7044184

Structure parameters

• Formula: C23 H22 Cl2 F6 Fe N4 O6 S6
• Calculated formula: C23 H22 Cl2 F6 Fe N4 O6 S6
• SMILES: [Fe]([S]=c1[nH]cccc1)([S]=c1[nH]cccc1)([S]=c1[nH]cccc1)[S]=c1[nH]cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 10.5957 ± 0.0018 Å
• b: 27.983 ± 0.004 Å
• c: 12.851 ± 0.002 Å
• α: 90°
• β: 112.958 ± 0.004°
• γ: 90°
• Cell volume: 3508.5 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No