Information card for entry 4066972

Structure parameters

• Common name: (Sp,Sc)-3
• Chemical name: (Sp,Sc)-3
• Formula: C31 H28 Fe N P
• Calculated formula: C31 H28 Fe N P
• SMILES: [Fe]12345678([c]9([cH]3[cH]6[cH]2[c]19/C=N/[C@@H](C)c1ccccc1)P(c1ccccc1)c1ccccc1)[cH]1[cH]7[cH]8[cH]4[cH]51
• 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: 8.4272 ± 0.0003 Å
• b: 12.4311 ± 0.0005 Å
• c: 23.6623 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478.85 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0266
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No