Information card for entry 7106896

Structure parameters

• Formula: C51 H38 Fe N2
• Calculated formula: C51 H38 Fe N2
• SMILES: [Fe]12345678([c]9%10N%11C(C=C[c]4%10[cH]3[cH]2[cH]19)=N[C@H](C%11)c1ccccc1)[c]1([c]5([c]6([c]7([c]81c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Optically pure bulky (hetero)arylalkyl carbinols via kinetic resolution
• Authors of publication: Bin Hu; Meng Meng; John S. Fossey; Weimin Mo; Xinquan Hu; Wei-Ping Deng
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10632
• a: 11.8838 ± 0.0007 Å
• b: 21.2674 ± 0.0013 Å
• c: 15.6935 ± 0.001 Å
• α: 90°
• β: 104.187 ± 0.001°
• γ: 90°
• Cell volume: 3845.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No