Information card for entry 4086202

Structure parameters

• Formula: C31 H24 Fe2 O6 P2 S
• Calculated formula: C31 H24 Fe2 O6 P2 S
• SMILES: [Fe]12([Fe]3([P]1(OCC[S]23)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Structure, and Electrocatalysis of Butterfly [Fe2SP] Cluster Complexes Relevant to [FeFe]-Hydrogenases
• Authors of publication: Song, Li-Cheng; Gu, Zhen-Chao; Zhang, Wei-Wei; Li, Qian-Li; Wang, Yong-Xiang; Wang, Hong-Fa
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4147
• a: 11.56 ± 0.005 Å
• b: 11.635 ± 0.005 Å
• c: 12.546 ± 0.006 Å
• α: 95.744 ± 0.006°
• β: 117.121 ± 0.008°
• γ: 92.4 ± 0.006°
• Cell volume: 1487 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No