Information card for entry 2237728

Structure parameters

• Chemical name: Bis[1,2-bis(ethoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-diiron(IV)diiron(III)(3 <i>Fe</i>—<i>Fe</i>)
• Formula: C36 H50 Fe4 O8 S8
• Calculated formula: C36 H50 Fe4 O8 S8
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]1672345[S]2[Fe]3456([S]1[Fe]1685([S]7[Fe]579%1028([c]2([c]%10([c]9([c]7([c]52C)C)C)C)C)[S]31)SC(=C(S6)C(=O)OCC)C(=O)OCC)SC(=C(S4)C(=O)OCC)C(=O)OCC)C)C)C)C
• Title of publication: Bis[1,2-bis(ethoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-diiron(IV)diiron(III)(3 <i>Fe</i>—<i>Fe</i>)
• Authors of publication: Ito, Shohei; Hisamichi, Nozomu; Takase, Tsugiko; Inomata, Shinji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m181
• a: 23.4532 ± 0.0005 Å
• b: 10.4466 ± 0.0002 Å
• c: 18.3113 ± 0.0003 Å
• α: 90°
• β: 90.6186 ± 0.0007°
• γ: 90°
• Cell volume: 4486.12 ± 0.15 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes