Information card for entry 1556026

Structure parameters

• Formula: C47 H36 Cl2 N4 O S Zn
• Calculated formula: C47 H36 Cl2 N4 O S Zn
• SMILES: c12ccc3=C(c4ccc5n4[Zn]4([n]13)([n]1c(=C5c3ccccc3)ccc1C(=c1n4c(cc1)=C2c1ccccc1)c1ccccc1)[O]=S(C)C)c1ccccc1.C(Cl)Cl
• Title of publication: Absolute Stereochemical Determination of Asymmetric Sulfoxides via Central to Axial Induction of Chirality.
• Authors of publication: Gholami, Hadi; Zhang, Jun; Anyika, Mercy; Borhan, Babak
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1722 - 1725
• a: 11.0032 ± 0.0009 Å
• b: 12.6313 ± 0.001 Å
• c: 14.724 ± 0.0012 Å
• α: 98.868 ± 0.001°
• β: 96.16 ± 0.001°
• γ: 102.84 ± 0.001°
• Cell volume: 1950 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No