Information card for entry 4307743

Structure parameters

• Formula: C66 H78 Fe2 N2 O2 S6
• Calculated formula: C66 H78 Fe2 N2 O2 S6
• 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: 19.0256 ± 0.0006 Å
• b: 29.5816 ± 0.0009 Å
• c: 12.0932 ± 0.0003 Å
• α: 90°
• β: 101.446 ± 0.004°
• γ: 90°
• Cell volume: 6670.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No