Information card for entry 4301982

Structure parameters

• Formula: C42 H50 Br Fe N2 O2 S2
• Calculated formula: C42 H50 Br Fe N2 O2 S2
• SMILES: Br[Fe]1234Oc5c(cc(cc5C=[N]1c1ccccc1S[S]4c1c([N]3=Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cccc1)C(C)(C)C)C(C)(C)C
• Title of publication: Trivalent Iron and Ruthenium Complexes with a Redox Noninnocent (2-Mercaptophenylimino)-methyl-4,6-di-tert-butylphenolate(2-) Ligand
• Authors of publication: Nabarun Roy; Stephen Sproules; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3783 - 3791
• a: 9.5168 ± 0.0002 Å
• b: 12.0611 ± 0.0003 Å
• c: 18.5063 ± 0.0005 Å
• α: 105.525 ± 0.003°
• β: 100.812 ± 0.003°
• γ: 90.288 ± 0.003°
• Cell volume: 2006.95 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No