Information card for entry 2006683

Structure parameters

• Common name: 3-(o-Carboxyphenyl)-1- methyltriazene 1- oxide
• Chemical name: 3-(o-Carboxyphenyl)-1- methyltriazene 1- oxide
• Formula: C8 H9 N3 O3
• Calculated formula: C8 H9 N3 O3
• SMILES: O=C(O)c1ccccc1NN=N(=O)C
• Title of publication: 3-(<i>o</i>-Carboxyphenyl)-1-methyltriazene 1-Oxide
• Authors of publication: Chitra Samanta; Sailesh C. Saha; Alok Kumar Mukherjee
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1657 - 1658
• a: 6.681 ± 0.003 Å
• b: 8.362 ± 0.001 Å
• c: 16.707 ± 0.002 Å
• α: 90°
• β: 97.01 ± 0.05°
• γ: 90°
• Cell volume: 926.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No