Information card for entry 4081463

Structure parameters

• Formula: C22 H12 Fe2 O6 S
• Calculated formula: C22 H12 Fe2 O6 S
• SMILES: c12ccccc1[CH]1=[CH]3[CH]4=[C]5(C(=O)[Fe]6345(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[S]26)c1ccccc1
• 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: 9.0218 ± 0.0005 Å
• b: 9.5348 ± 0.0006 Å
• c: 12.4211 ± 0.0008 Å
• α: 81.675 ± 0.005°
• β: 78.985 ± 0.005°
• γ: 76.034 ± 0.005°
• Cell volume: 1012.31 ± 0.11 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 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: 0.0372
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No