Information card for entry 1544070

Structure parameters

• Formula: C12 H7 N5 O
• Calculated formula: C12 H7 N5 O
• SMILES: n12ncnc2nnc2c3cc(ccc3ccc12)O
• Title of publication: The syntheses, structures and azo‒hydrazone tautomeric studies of three triazole/tetrazole azo dyes
• Authors of publication: Cai, Jiawei; Li, Zhixin; Qiu, Yanxuan; OuYang, Zhijian; Lin, Wenning; Yang, Liu; Feng, Weijin; Yu, Xinwei; Dong, Wen
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9370
• a: 3.7787 ± 0.0003 Å
• b: 15.4361 ± 0.0013 Å
• c: 17.0098 ± 0.0014 Å
• α: 90°
• β: 92.735 ± 0.006°
• γ: 90°
• Cell volume: 991.02 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No