Information card for entry 1517902

Structure parameters

• Formula: C17 H14 N2
• Calculated formula: C17 H14 N2
• SMILES: N#CC(=C(C)CCc1ccc2ccccc2c1)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: 9.21223 ± 0.00017 Å
• b: 14.5512 ± 0.0003 Å
• c: 10.45244 ± 0.00019 Å
• α: 90°
• β: 96.9989 ± 0.0007°
• γ: 90°
• Cell volume: 1390.7 ± 0.05 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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 significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No