Information card for entry 4027274

Structure parameters

• Formula: C10 H7 N3 O S2
• Calculated formula: C11 H9 N3 O S2
• SMILES: s1c(ccc1)c1scc(c1)n1nnc(c1)CO
• Title of publication: Synthesis, Structure, Electrochemistry, and Electrochemiluminescence of Thienyltriazoles
• Authors of publication: Kalen N. Swanick; Jacquelyn T. Price; Nathan D. Jones; Zhifeng Ding
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5646 - 5655
• a: 13.321 ± 0.003 Å
• b: 7.8902 ± 0.0016 Å
• c: 11.259 ± 0.002 Å
• α: 90°
• β: 92.32 ± 0.03°
• γ: 90°
• Cell volume: 1182.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1086
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No