Information card for entry 4102502

Structure parameters

• Formula: C13 H18 N2
• Calculated formula: C13 H18 N2
• SMILES: c1(ccc(cc1)N(C(C)C)C(C)C)C#N
• 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: 16.649 ± 0.003 Å
• b: 14.441 ± 0.002 Å
• c: 20.354 ± 0.003 Å
• α: 90°
• β: 92.7 ± 0.03°
• γ: 90°
• Cell volume: 4888.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.1142
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No