Information card for entry 2220335

Structure parameters

• Chemical name: <i>N</i>-(Pyrazin-2-yl)-4-toluidine
• Formula: C11 H11 N3
• Calculated formula: C11 H11 N3
• SMILES: N(c1ccc(cc1)C)c1nccnc1
• Title of publication: <i>N</i>-(Pyrazin-2-yl)-4-toluidine
• Authors of publication: Wan Saffiee, Wan Ainna Mardhiah; Idris, Azila; Aiyub, Zaharah; Abdullah, Zanariah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2440
• a: 21.7179 ± 0.0007 Å
• b: 7.5323 ± 0.0003 Å
• c: 12.0073 ± 0.0005 Å
• α: 90°
• β: 105.79 ± 0.003°
• γ: 90°
• Cell volume: 1890.1 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes