Information card for entry 4088937

Structure parameters

• Formula: C26 H25 Fe N O2
• Calculated formula: C26 H25 Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C1=NCCO1)[cH]1[c]28[c]7([cH]6[cH]51)[C@](O)(C1=C2CCCC1)c1ccccc1
• Title of publication: Palladium(0)-Catalyzed Asymmetric C‒H Alkenylation for Efficient Synthesis of Planar Chiral Ferrocenes
• Authors of publication: Gao, De-Wei; Gu, Yiting; Wang, Shao-Bo; Gu, Qing; You, Shu-Li
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3227
• a: 10.5015 ± 0.0008 Å
• b: 15.2421 ± 0.0011 Å
• c: 12.9606 ± 0.001 Å
• α: 90°
• β: 90.147 ± 0.002°
• γ: 90°
• Cell volume: 2074.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No