Information card for entry 2101153

Structure parameters

• Formula: C10 H12 N2
• Calculated formula: C10 H12 N2
• SMILES: CNc1c(C)cc(cc1C)C#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: 7.482 ± 0.002 Å
• b: 7.99 ± 0.002 Å
• c: 15.322 ± 0.002 Å
• α: 90°
• β: 92.51 ± 0.02°
• γ: 90°
• Cell volume: 915.1 ± 0.4 ų
• 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
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No