Information card for entry 2108038

Structure parameters

• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• SMILES: Nc1cc(ccc1)C#N
• Title of publication: The structures of m-cyanoaniline and p-cyanoaniline
• Authors of publication: Merlino, Stefano; Sartori, Franco
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1982
• Journal volume: 38
• Pages of publication: 1476 - 1480
• a: 8.27 ± 0.01 Å
• b: 16.94 ± 0.02 Å
• c: 4.89 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 685.1 ± 1.8 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No