Information card for entry 4088556

Structure parameters

• Formula: C37 B F4 Fe N P2
• Calculated formula: C37 B F4 Fe N P2
• SMILES: [Fe]12345([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](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: 17.24 ± 0.002 Å
• b: 17.913 ± 0.002 Å
• c: 24.442 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7548.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6066
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No