Information card for entry 2237442

Structure parameters

• Chemical name: 1<i>H</i>-Benzotriazol-1-yl 4-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoate
• Formula: C21 H18 N6 O2
• Calculated formula: C21 H18 N6 O2
• SMILES: CN(C)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)On1c2c(cccc2)nn1
• Title of publication: 1<i>H</i>-Benzotriazol-1-yl 4-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoate
• Authors of publication: El-Ghayoury, Abdelkrim; Zorina, Leokadiya; Khouili, Mostafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o262
• a: 6.6362 ± 0.0008 Å
• b: 11.384 ± 0.003 Å
• c: 13.022 ± 0.003 Å
• α: 99.64 ± 0.03°
• β: 103.61 ± 0.02°
• γ: 92.44 ± 0.017°
• Cell volume: 939.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes