Information card for entry 7231666

Structure parameters

• Formula: C13.75 H12.5 N1.25 O1.25 S0.25
• Calculated formula: C12 H11 O2 S2
• Title of publication: Visible-light promoted dithioacetalization of aldehydes with thiols under aerobic and photocatalyst-free conditions
• Authors of publication: Xing, Zhimin; Yang, Mingyang; Sun, Haiyu; Wang, Zemin; Chen, Peng; Liu, Lin; Wang, Xiaolei; Xie, Xingang; She, Xuegong
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 5117
• a: 8.6319 ± 0.0006 Å
• b: 18.0068 ± 0.0013 Å
• c: 7.8624 ± 0.0004 Å
• α: 90°
• β: 99.001 ± 0.006°
• γ: 90°
• Cell volume: 1207.03 ± 0.14 ų
• Cell temperature: 291.5 ± 0.3 K
• Ambient diffraction temperature: 291.5 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No