Information card for entry 4307742

Structure parameters

• Formula: C48 H42 Fe2 N2 O2 S6
• Calculated formula: C48 H42 Fe2 N2 O2 S6
• SMILES: [Fe]12([S](C(=C(S3)c4ccc(cc4)C)c4ccc(cc4)C)[Fe]34([S]2C(=C(S4)c2ccc(cc2)C)c2ccc(cc2)C)N=O)(SC(=C(S1)c1ccc(cc1)C)c1ccc(cc1)C)N=O
• Title of publication: The Molecular and Electronic Structure of the Electron Transfer Series [Fe2(NO)2(S2C2R2)3]z (z= 0, -1, -2; R = phenyl, p-tolyl, p-tert-butylphenyl)
• Authors of publication: Prasanta Ghosh; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2612 - 2618
• a: 37.1295 ± 0.0008 Å
• b: 11.0515 ± 0.0002 Å
• c: 24.1369 ± 0.0004 Å
• α: 90°
• β: 109.212 ± 0.003°
• γ: 90°
• Cell volume: 9352.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0736
• 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