Information card for entry 4067044

Structure parameters

• Formula: C13 H11 Fe2 O7 P S2
• Calculated formula: C13 H11 Fe2 O7 P S2
• SMILES: [Fe]12([Fe]3([P](CO)(CO)c4ccccc4)([S]1[S]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Unexpected Synthesis of Tetrahedral Fe/S Clusters via Highly Reactive Butterfly Intermediates (μ-HS)2Fe2(CO)5[RP(CH2OH)2]
• Authors of publication: Song, Li-Cheng; Zhao, Pei-Hua; Du, Zong-Qiang; Tang, Ming-Yi; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5751
• a: 10.88 ± 0.002 Å
• b: 13.543 ± 0.003 Å
• c: 24.808 ± 0.005 Å
• α: 90°
• β: 90.89 ± 0.03°
• γ: 90°
• Cell volume: 3655 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No