Information card for entry 4344578

Structure parameters

• Formula: C70 H66 F6 Fe2 N8 O6 S6
• Calculated formula: C70 H66 F6 Fe2 N8 O6 S6
• SMILES: c12c(C=[N]3c4c([S]5[Fe]3([S]1C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)[S]1c3c([N]6=Cc7c(cccc7)[S](C)[Fe]516(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C)cccc3)cccc4)cccc2.FC(F)(S(=O)(=O)[O-])F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New Monoanionic SNS Thiolate Ligand.
• Authors of publication: Das, Uttam K.; Daifuku, Stephanie L.; Gorelsky, Serge I.; Korobkov, Ilia; Neidig, Michael L.; Le Roy, Jennifer J.; Murugesu, Muralee; Baker, R. Tom
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 987 - 997
• a: 12.5719 ± 0.0005 Å
• b: 18.9447 ± 0.0007 Å
• c: 15.7164 ± 0.0006 Å
• α: 90°
• β: 104.826 ± 0.0018°
• γ: 90°
• Cell volume: 3618.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No