Information card for entry 4080870

Structure parameters

• Formula: C32 H29 Fe N O S Si
• Calculated formula: C32 H29 Fe N O S Si
• SMILES: [Fe]1234(S[Si](c5ccccc5)(c5ccccc5)c5ccccc5)(=C(NC)c5ccccc5)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Desulfurization and H-Migration of Secondary Thioamides Catalyzed by an Iron Complex to Yield Imines and Their Reaction Mechanism
• Authors of publication: Fukumoto, Kozo; Sakai, Akane; Hayasaka, Kazumasa; Nakazawa, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2889
• a: 11.6427 ± 0.0008 Å
• b: 11.4432 ± 0.0005 Å
• c: 22.0114 ± 0.0015 Å
• α: 90°
• β: 107.414 ± 0.003°
• γ: 90°
• Cell volume: 2798.2 ± 0.3 ų
• Cell temperature: 200.1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No