Information card for entry 4088555

Structure parameters

• Formula: C42 H42 F6 Fe N P3
• Calculated formula: C42 H42 F6 Fe N P3
• SMILES: [Fe]12345([P](c6c([P]1(c1ccccc1)c1ccccc1)cccc6)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[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: 14.982 ± 0.006 Å
• b: 15.1 ± 0.006 Å
• c: 17.37 ± 0.008 Å
• α: 90°
• β: 101.826 ± 0.004°
• γ: 90°
• Cell volume: 3846 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No