Information card for entry 4071140

Structure parameters

• Formula: C33 H20 Fe5 O9 S2
• Calculated formula: C33 H20 Fe5 O9 S2
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH](=[C]41[S]1[Fe]5([Fe]1([S]5[C]24=[CH]3[c]12[cH]3[Fe]4567891([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])[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.1722 ± 0.0008 Å
• b: 12.7137 ± 0.0008 Å
• c: 25.4348 ± 0.0016 Å
• α: 90°
• β: 101.025 ± 0.006°
• γ: 90°
• Cell volume: 3228.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No