Information card for entry 4086074

Structure parameters

• Formula: C26 H44 F6 Fe2 N O P S2
• Calculated formula: C26 H44 F6 Fe2 N O P S2
• SMILES: [Fe]1234567([Fe]89%10%11([S]1CC)([S]7CC)(OC(=[NH]2)C)[c]1([c]%10([c]9([c]8([c]1%11C)C)C)C)C)[c]1([c]5([c]6([c]4([c]31C)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: 10.929 ± 0.002 Å
• b: 14.537 ± 0.003 Å
• c: 20.19 ± 0.004 Å
• α: 90°
• β: 90.248 ± 0.007°
• γ: 90°
• Cell volume: 3207.7 ± 1.1 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: 0.0552
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No