Information card for entry 2237732

Structure parameters

• Chemical name: Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-tetrairon(4 <i>Fe</i>‒<i>Fe</i>) hexafluoridophosphate
• Formula: C32 H42 F6 Fe4 O8 P S8
• Calculated formula: C32 H42 F6 Fe4 O8 P S8
• SMILES: [Fe]12345678([S]9[Fe]%10%11%12%13%14%15%16([Fe]%17%181([S]3[Fe]912%10([S]%11%17)SC(=C(S1)C(=O)OC)C(=O)OC)([S]4%12)SC(=C(S%18)C(=O)OC)C(=O)OC)[c]1([c]%14([c]%15([c]%16([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-tetrairon(4 <i>Fe</i>‒<i>Fe</i>) hexafluoridophosphate
• Authors of publication: Inomata, Shinji; Ito, Shohei; Takase, Tsugiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m227 - m228
• a: 15.546 ± 0.009 Å
• b: 23.767 ± 0.013 Å
• c: 24.872 ± 0.014 Å
• α: 90°
• β: 102.209 ± 0.006°
• γ: 90°
• Cell volume: 8982 ± 9 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes