Information card for entry 4066970

Structure parameters

• Common name: (Sp,Sc)-1
• Chemical name: (Sp,Sc)-1
• Formula: C27 H26 Fe N O2 P
• Calculated formula: C27 H26 Fe N O2 P
• SMILES: [Fe]12345678([c]9(P(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)/C=N/[C@@H](C)C(=O)OC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Characterization of New, Chiral P−N Ligands and Their Use in Asymmetric Allylic Alkylation
• Authors of publication: Thiesen, Kurtis E.; Maitra, Kalyani; Olmstead, Marilyn M.; Attar, Saeed
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6334
• a: 8.7544 ± 0.0018 Å
• b: 12.073 ± 0.002 Å
• c: 22.141 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2340.1 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No