Information card for entry 1517903

Structure parameters

• Formula: C18 H16 N2
• Calculated formula: C18 H16 N2
• SMILES: N#CC(=C(CCCc1cccc2ccccc12)C)C#N
• Title of publication: Exciplex ensemble modulated by excitation mode in intramolecular charge-transfer dyad: effects of temperature, solvent polarity, and wavelength on photochemistry and photophysics of tethered naphthalene-dicyanoethene system.
• Authors of publication: Aoki, Yoshiaki; Matsuki, Nobuo; Mori, Tadashi; Ikeda, Hiroshi; Inoue, Yoshihisa
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4888 - 4891
• a: 13.439 ± 0.0003 Å
• b: 7.57747 ± 0.00014 Å
• c: 28.7493 ± 0.0006 Å
• α: 90°
• β: 97.2127 ± 0.0011°
• γ: 90°
• Cell volume: 2904.48 ± 0.1 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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 significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No