Information card for entry 4089263

Structure parameters

• Formula: C54 H38 Fe4 O12 P2 Pt S6
• Calculated formula: C54 H38 Fe4 O12 P2 Pt S6
• SMILES: [Pt]1([P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)([S]=C1[Fe]2([Fe]([S]2c2ccc(cc2)C)(S1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[S]=C1[Fe]2([Fe](S1)([S]2c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 14.633 ± 0.004 Å
• b: 23.032 ± 0.005 Å
• c: 22.401 ± 0.005 Å
• α: 90°
• β: 108.993 ± 0.005°
• γ: 90°
• Cell volume: 7139 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No