Information card for entry 4081466

Structure parameters

• Formula: C18 H12 Fe2 O7 S
• Calculated formula: C18 H12 Fe2 O7 S
• SMILES: c12ccccc1[CH]1=[CH]3[CH]4=[C]5(C[Fe]6345(C#[O])(C#[O])[S]2[Fe]16(C#[O])(C#[O])C#[O])C(=O)OC
• Title of publication: Skeletal Modification of Benzothiophene Mediated by Iron Carbonyls: Insertion of Terminal Alkynes with Migration of Amino and Alkoxy Groups
• Authors of publication: Kobayashi, Kyohei; Hirotsu, Masakazu; Kinoshita, Isamu
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5030
• a: 8.584 ± 0.0006 Å
• b: 9.5955 ± 0.0004 Å
• c: 12.4616 ± 0.0009 Å
• α: 68.28 ± 0.007°
• β: 81.048 ± 0.008°
• γ: 71.876 ± 0.007°
• Cell volume: 905.3 ± 0.11 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No