Information card for entry 4088563

Structure parameters

• Formula: C51.5 H57 F6 Fe N2 P3
• Calculated formula: C51.5 H57 F6 Fe N2 P3
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC1=CN(C=CC1)Cc1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].CCCCC
• 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: 14.719 ± 0.006 Å
• b: 18.051 ± 0.007 Å
• c: 19.797 ± 0.007 Å
• α: 71.781 ± 0.004°
• β: 88.828 ± 0.004°
• γ: 89.767 ± 0.004°
• Cell volume: 4995 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No