Information card for entry 7214430

Structure parameters

• Chemical name: 1,2-bis((tert-butylthio)methyl)benzene
• Formula: C16 H26 S2
• Calculated formula: C16 H26 S2
• SMILES: c1cc(c(cc1)CSC(C)(C)C)CSC(C)(C)C
• Title of publication: Spontaneous resolution of chiral bis-sulfoxides with asymmetric atropisomerism
• Authors of publication: Xu, Zhiguang; Liu, Haiyang; Mahmood, Mian HR; Cai, Yuepeng; Xu, Xuan; Tang, Youwen
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3839
• a: 8.2584 ± 0.0014 Å
• b: 10.6118 ± 0.0018 Å
• c: 11.751 ± 0.002 Å
• α: 67.631 ± 0.002°
• β: 72.609 ± 0.002°
• γ: 69.331 ± 0.002°
• Cell volume: 874.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No