Information card for entry 4102497

Structure parameters

• Formula: C12 H14 N2
• Calculated formula: C12 H14 N2
• Title of publication: Intramolecular Charge Transfer with 1-tert-Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures with Calculations
• Authors of publication: Sergey I. Druzhinin; Peter Mayer; Dietmar Stalke; Rixa von Bülow; Mathias Noltemeyer; Klaas A. Zachariasse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7730 - 7744
• a: 8.4037 ± 0.0003 Å
• b: 7.1986 ± 0.0003 Å
• c: 17.2511 ± 0.0007 Å
• α: 90°
• β: 100.69 ± 0.003°
• γ: 90°
• Cell volume: 1025.49 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• 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
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No