Information card for entry 4089262

Structure parameters

• Formula: C52 H34 Fe4 O12 P2 Pd S6
• Calculated formula: C52 H34 Fe4 O12 P2 Pd S6
• SMILES: [Pd]1([S]=C2[Fe]3([Fe](S2)([S]3c2ccccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([S]=C2[Fe]3([Fe](S2)([S]3c2ccccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthetic and Structural Studies on Linear and Macrocyclic Pd- and Pt-Bridged Butterfly Fe/S Cluster Complexes
• Authors of publication: Song, Li-Cheng; Zhang, Long-Duo; Liu, Bei-Bei; Ding, Shu-Da; Chen, Hao; Xu, Xiu-Fang; Fan, Gui-Lan
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1419
• a: 35.363 ± 0.003 Å
• b: 14.749 ± 0.0013 Å
• c: 27.309 ± 0.002 Å
• α: 90°
• β: 124.423 ± 0.002°
• γ: 90°
• Cell volume: 11749.3 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No