Information card for entry 4071551

Structure parameters

• Formula: C47 H28 Fe6 O18 P2 S4
• Calculated formula: C47 H28 Fe6 O18 P2 S4
• SMILES: [Fe]12([Fe]([P]1(c1ccccc1)c1ccccc1)([S]2CC1(C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C[S]1[Fe]2([Fe]1([P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To Give Neutral Butterfly Fe/S Cluster Complexes
• Authors of publication: Song, Li-Cheng; Fang, Xiao-Niu; Li, Chang-Gong; Yan, Jing; Bao, Hai-Lin; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3225
• a: 13.7796 ± 0.0017 Å
• b: 20.849 ± 0.003 Å
• c: 40.694 ± 0.005 Å
• α: 90°
• β: 94.807 ± 0.002°
• γ: 90°
• Cell volume: 11650 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No