Information card for entry 4086075

Structure parameters

• Formula: C27 H44 F6 Fe2 N O P S2
• Calculated formula: C27 H44 F6 Fe2 N O P S2
• SMILES: [Fe]1234567([Fe]89%10%11([S]1CC)([S]2CC)(NC(C=C)=[O]3)[c]1([c]%11([c]9([c]8([c]%101C)C)C)C)C)[c]1([c]6([c]5([c]7([c]41C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hydration of Nitriles to Amides by Thiolate-Bridged Diiron Complexes
• Authors of publication: Tong, Peng; Yang, Dawei; Li, Yang; Wang, Baomin; Qu, Jingping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3571
• a: 9.248 ± 0.002 Å
• b: 16.132 ± 0.004 Å
• c: 21.788 ± 0.006 Å
• α: 90°
• β: 93.446 ± 0.018°
• γ: 90°
• Cell volume: 3244.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No