Information card for entry 4034493

Structure parameters

• Formula: C38.5 H41 Cl3 O3 S12
• Calculated formula: C38.5 H41 Cl3 O3 S12
• SMILES: S1c2c(C(O)(c3c4SC(Sc4cc4S[C@@](Sc34)(C)CO)(C)C)c3c4SC(Sc4cc4SC(Sc34)(C)C)(C)C)c3SC(Sc3cc2S[C@@]1(CO)C)(C)C.ClCCl.ClCCl
• Title of publication: Synthesis of Central Chirality-Containing Triarylmethanols and Triarylmethyl Radicals with Extraordinarily Stable Configurations.
• Authors of publication: Li, Yingchun; Zhai, Weixiang; Liao, Yongfang; Nie, Jiangping; Han, Guifang; Song, Yuguang; Li, Shaoyong; Hou, Jingli; Liu, Yangping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11774 - 11782
• a: 14.0384 ± 0.00008 Å
• b: 18.16861 ± 0.00008 Å
• c: 19.8336 ± 0.00007 Å
• α: 91.8589 ± 0.0003°
• β: 110.33 ± 0.0004°
• γ: 98.7848 ± 0.0004°
• Cell volume: 4667.96 ± 0.04 ų
• Cell temperature: 120.01 ± 0.11 K
• Ambient diffraction temperature: 120.01 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No