Information card for entry 4081462

Structure parameters

• Formula: C19 H16 Fe2 O6 S Si
• Calculated formula: C19 H16 Fe2 O6 S Si
• 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)[Si](C)(C)C
• 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: 12.2149 ± 0.0006 Å
• b: 18.3881 ± 0.0008 Å
• c: 18.7489 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4211.2 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No