Information card for entry 2101909

Structure parameters

• Formula: C15 H12 N4
• Calculated formula: C15 H12 N4
• SMILES: N#CC(=c1ccc(=C(C#N)C#N)cc1)N1CCCC1
• 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: 6.837 ± 0.001 Å
• b: 25.08 ± 0.005 Å
• c: 7.386 ± 0.001 Å
• α: 90°
• β: 92.7 ± 0.03°
• γ: 90°
• Cell volume: 1265.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.3495
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections: 0.1943
• Weighted residual factors for significantly intense reflections: 0.1137
• Goodness-of-fit parameter for all reflections: 0.92
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No