Information card for entry 7017081

Structure parameters

• Formula: C13 H9 N O S
• Calculated formula: C13 H9 N O S
• SMILES: S1N(C(=O)c2ccccc12)c1ccccc1
• Title of publication: Reactions of an organoruthenium anticancer complex with 2-mercaptobenzanilide-a model for the active-site cysteine of protein tyrosine phosphatase 1B.
• Authors of publication: Han, Yumiao; Luo, Qun; Hao, Xiang; Li, Xianchan; Wang, Fuyi; Hu, Wenbing; Wu, Kui; Lü, Shuang; Sadler, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11519 - 11529
• a: 5.8793 ± 0.0012 Å
• b: 14.397 ± 0.003 Å
• c: 12.316 ± 0.003 Å
• α: 90°
• β: 98.23 ± 0.03°
• γ: 90°
• Cell volume: 1031.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No