Information card for entry 2101149

Structure parameters

• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• SMILES: N#Cc1ccc(cc1)N
• Title of publication: Structure and crystal packing of 4-aminobenzonitriles and 4-amino-3,5-dimethylbenzonitriles at various temperatures
• Authors of publication: Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 363 - 373
• a: 5.753 ± 0.002 Å
• b: 7.503 ± 0.002 Å
• c: 14.27 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 616 ± 0.3 ų
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No