Information card for entry 4102499

Structure parameters

• Formula: C12 H14 N2
• Calculated formula: C12 H14 N2
• SMILES: N1(c2c(CC1)cc(cc2)C#N)C(C)C
• 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: 8.1086 ± 0.0008 Å
• b: 15.061 ± 0.0014 Å
• c: 8.6327 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.26 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No