Information card for entry 2216384

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-<i>N</i>'-(propan-2-ylidene)acetohydrazide
• Formula: C11 H13 N5 O
• Calculated formula: C11 H13 N5 O
• SMILES: O=C(NN=C(C)C)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-<i>N</i>'-(propan-2-ylidene)acetohydrazide
• Authors of publication: Zhi-Qiang Shi; Ning-Ning Ji; Ze-Bao Zheng; Ji-Kun Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4561 - o4561
• a: 10.841 ± 0.002 Å
• b: 13.426 ± 0.003 Å
• c: 8.2811 ± 0.0017 Å
• α: 90°
• β: 100.737 ± 0.004°
• γ: 90°
• Cell volume: 1184.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes