Information card for entry 4086201

Structure parameters

• Formula: C14 H9 Fe2 O7 P S
• Calculated formula: C14 H9 Fe2 O7 P S
• SMILES: [Fe]12([Fe]3([P]1(OCC[S]23)c1ccccc1)(C#[O])(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: 14.118 ± 0.003 Å
• b: 8.3351 ± 0.0017 Å
• c: 14.943 ± 0.003 Å
• α: 90°
• β: 95.71 ± 0.03°
• γ: 90°
• Cell volume: 1749.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No