Information card for entry 4067046

Structure parameters

• Formula: C16 H17 Fe2 O7 P S2
• Calculated formula: C16 H17 Fe2 O7 P S2
• SMILES: [Fe]12([Fe]3([P](CO)(CO)c4ccccc4)([S]1CCC[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: 8.3336 ± 0.0017 Å
• b: 9.1887 ± 0.0018 Å
• c: 13.767 ± 0.003 Å
• α: 78.68 ± 0.03°
• β: 78.59 ± 0.03°
• γ: 83.32 ± 0.03°
• Cell volume: 1010 ± 0.4 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: 0.0315
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No