Information card for entry 4027276

Structure parameters

• Formula: C12 H11 N3 O S
• Calculated formula: C12 H9 N3 O S
• SMILES: s1cc(n2nnc(c2)c2ccccc2O)cc1
• 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: 16.8378 ± 0.0018 Å
• b: 5.0024 ± 0.0005 Å
• c: 13.1719 ± 0.0013 Å
• α: 90°
• β: 98.84 ± 0.003°
• γ: 90°
• Cell volume: 1096.28 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No