Information card for entry 7042229

Structure parameters

• Common name: 4
• Chemical name: [{Cp*(bdt)Fe}2(S2)]
• Formula: C32 H38 Fe2 S6
• Calculated formula: C32 H38 Fe2 S6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345(Sc2c(S1)cccc2)SS[Fe]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)Sc1ccccc1S5)C)C)C)C
• Title of publication: Synthesis, structural characterization and conversion of dinuclear iron-sulfur clusters containing the disulfide ligand: [Cp*Fe(μ-η(2):η(2)-bdt)(cis-μ-η(1):η(1)-S2)FeCp*], [Cp*Fe(μ-S(C6H4S2))(cis-μ-η(1):η(1)-S2)FeCp*], and [{Cp*Fe(bdt)}2(trans-μ-η(1):η(1)-S2)].
• Authors of publication: Ji, Xiaoxiao; Tong, Peng; Yang, Dawei; Wang, Baomin; Zhao, Jinfeng; Li, Yang; Qu, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3820 - 3824
• a: 11.0709 ± 0.0003 Å
• b: 18.7405 ± 0.0005 Å
• c: 8.3665 ± 0.0002 Å
• α: 90°
• β: 106.604 ± 0.001°
• γ: 90°
• Cell volume: 1663.45 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No