Information card for entry 2007727

Structure parameters

• Common name: 3-(o-Carboxyphenyl)-1-ethyltriazene 1-Oxide
• Chemical name: 3-(o-Carboxyphenyl)-1-ethyltriazene 1-Oxide
• Formula: C9 H11 N3 O3
• Calculated formula: C9 H11 N3 O3
• SMILES: O=C(O)c1ccccc1NN=N(=O)CC
• Title of publication: 3-(<i>o</i>-Carboxyphenyl)-1-ethyltriazene 1-Oxide
• Authors of publication: Chitra Samanta; Alok Kumar Mukherjee; Monika Mukherjee
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1544 - 1546
• a: 19.862 ± 0.001 Å
• b: 21.301 ± 0.001 Å
• c: 9.758 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4128.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1342
• Weighted residual factors for significantly intense reflections: 0.1211
• Goodness-of-fit parameter for all reflections: 0.948
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No