Information card for entry 7118332

Structure parameters

• Formula: C16 H12 N6 S
• Calculated formula: C16 H12 N6 S
• SMILES: c1(ccc(cc1)n1cnnc1)Sc1ccc(cc1)n1cnnc1
• Title of publication: I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole framework: an ideal detector of cyano-containing molecules.
• Authors of publication: Wang, Ying; Yi, Jin-Min; Zhang, Meng-Yuan; Xu, Ping; Zhao, Xiao-Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 15
• Pages of publication: 3099 - 3102
• a: 12.0045 ± 0.0011 Å
• b: 10.8025 ± 0.0009 Å
• c: 11.0878 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1437.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No