Information card for entry 2101908

Structure parameters

• Formula: C17 H16 N4
• Calculated formula: C17 H16 N4
• SMILES: N#CC(C#N)=C1C=CC(C=C1)=C(N1CCC(CC1)C)C#N
• Title of publication: Structural Studies of a Series of Organic Non-Linear Optical Materials
• Authors of publication: Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 812 - 821
• a: 6.97 ± 0.001 Å
• b: 14.233 ± 0.003 Å
• c: 7.633 ± 0.002 Å
• α: 90°
• β: 107.91 ± 0.03°
• γ: 90°
• Cell volume: 720.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.0788
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No