Information card for entry 4088564

Structure parameters

• Formula: C49 H50 F12 Fe N2 P4
• Calculated formula: C49 H50 F12 Fe N2 P4
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#Cc1ccc[n+](c1)Cc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hydride Transfer from Iron(II) Hydride Compounds to NAD(P)+ Analogues
• Authors of publication: Zhang, Fanjun; Jia, Jiong; Dong, Shuli; Wang, Wenguang; Tung, Chen-Ho
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1151
• a: 16.68 ± 0.01 Å
• b: 14.917 ± 0.009 Å
• c: 20.694 ± 0.013 Å
• α: 90°
• β: 113.079 ± 0.005°
• γ: 90°
• Cell volume: 4737 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.2178
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No