Information card for entry 2108039

Structure parameters

• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• SMILES: Nc1ccc(cc1)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: 7.35 ± 0.01 Å
• b: 5.56 ± 0.01 Å
• c: 16.1 ± 0.02 Å
• α: 90°
• β: 102 ± 0.1°
• γ: 90°
• Cell volume: 643.6 ± 1.7 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No