Information card for entry 1546130

Structure parameters

• Formula: C100.85 H95.62 Cl11.35 I12.03 N24.48 O2.88 S0.48 Zn6
• Calculated formula: C100.844 H95.629 Cl11.348 I12.0308 N24.479 O2.874 S0.479 Zn5.999
• Title of publication: Determination of the absolute configuration of compounds bearing chiral quaternary carbon centers using the crystalline sponge method
• Authors of publication: Sairenji, Shiho; Kikuchi, Takashi; Abozeid, Mohamed Ahmed; Takizawa, Shinobu; Sasai, Hiroaki; Ando, Yuichiro; Ohmatsu, Kohsuke; Ooi, Takashi; Fujita, Makoto
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 33.9973 ± 0.001 Å
• b: 14.9225 ± 0.0003 Å
• c: 31.1158 ± 0.0008 Å
• α: 90°
• β: 101.047 ± 0.003°
• γ: 90°
• Cell volume: 15493.3 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No