Information card for entry 4025500

Structure parameters

• Formula: C9 H9 N3
• Calculated formula: C9 H9 N3
• SMILES: [nH]1nc(nc1C)c1ccccc1
• Title of publication: Synthesis of 1,2,4-Triazolines and Triazoles Utilizing Oxazolones
• Authors of publication: Rahman Shah Zaib Saleem; Jetze J. Tepe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4330 - 4332
• a: 7.9733 ± 0.0001 Å
• b: 12.4346 ± 0.0002 Å
• c: 8.8892 ± 0.0001 Å
• α: 90°
• β: 111.143 ± 0.001°
• γ: 90°
• Cell volume: 821.99 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.669
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No