Information card for entry 4088561

Structure parameters

• Formula: C36 H64 Fe P2
• Calculated formula: C36 H64 Fe P2
• SMILES: [FeH]12345([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 8.8911 ± 0.0002 Å
• b: 10.513 ± 0.0003 Å
• c: 18.9627 ± 0.0005 Å
• α: 99.1226 ± 0.0013°
• β: 100.212 ± 0.0012°
• γ: 98.7086 ± 0.0012°
• Cell volume: 1692.69 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9832
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No