Information card for entry 4301981

Structure parameters

• Formula: C42 H52 N2 O2 S2
• Calculated formula: C42 H52 N2 O2 S2
• SMILES: c1(c(cc(cc1/C=N/c1ccccc1SSc1c(/N=C/c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O)cccc1)C(C)(C)C)C(C)(C)C)O
• 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: 19.5412 ± 0.0008 Å
• b: 6.3313 ± 0.0003 Å
• c: 15.5369 ± 0.0006 Å
• α: 90°
• β: 98.288 ± 0.004°
• γ: 90°
• Cell volume: 1902.17 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No