Information card for entry 1544069

Structure parameters

• Formula: C11 H8 N6 O
• Calculated formula: C11 H8 N6 O
• SMILES: N(=C1\c2c(cccc2)C=CC1=O)/Nc1[nH]nnn1
• 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: 7.1366 ± 0.0003 Å
• b: 16.9882 ± 0.0006 Å
• c: 9.441 ± 0.0004 Å
• α: 90°
• β: 112.008 ± 0.002°
• γ: 90°
• Cell volume: 1061.2 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No