Information card for entry 4121625

Structure parameters

• Formula: C14 H26 O14 S4 Zn
• Calculated formula: C14 H26 O14 S4 Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)(c1ccccc1)CS(=O)[O-].S(=O)(=O)(c1ccccc1)CS(=O)[O-]
• Title of publication: C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase.
• Authors of publication: Gui, Jinghan; Zhou, Qianghui; Pan, Chung-Mao; Yabe, Yuki; Burns, Aaron C.; Collins, Michael R.; Ornelas, Martha A.; Ishihara, Yoshihiro; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4853 - 4856
• a: 8.2053 ± 0.0005 Å
• b: 32.8177 ± 0.0019 Å
• c: 8.8796 ± 0.0005 Å
• α: 90°
• β: 92.858 ± 0.003°
• γ: 90°
• Cell volume: 2388.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No