Information card for entry 4071139

Structure parameters

• Formula: C21 H10 Fe4 O9 S2
• Calculated formula: C21 H10 Fe4 O9 S2
• SMILES: [Fe]12([Fe]34([Fe]([S]24)(C#[O])(C#[O])(C#[O])C([S]13)=C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Formation of N-Methylated Cyclic Ligand Systems from Unusual Reactions between TrimethylamineN-Oxide and Acetylenes on Fe3Te2(CO)9and Contrast with Reactions on Fe3E2(CO)9(E = S, Se)
• Authors of publication: Mathur, Pradeep; Singh, Amrendra K.; Mohanty, Jamini R.; Chatterjee, Saurav; Mobin, Shaikh M.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5094
• a: 13.6715 ± 0.0012 Å
• b: 7.1808 ± 0.0005 Å
• c: 24.949 ± 0.002 Å
• α: 90°
• β: 94.762 ± 0.007°
• γ: 90°
• Cell volume: 2440.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No