Information card for entry 2101910

Structure parameters

• Formula: C18 H15 N5
• Calculated formula: C18 H15 N5
• SMILES: N#CC(C#N)=C1C=CC(C=C1)=C(C#N)\C=C(N(CC)CC)/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: 7.615 ± 0.004 Å
• b: 7.962 ± 0.004 Å
• c: 14.74 ± 0.004 Å
• α: 91.45 ± 0.04°
• β: 96.93 ± 0.04°
• γ: 118.03 ± 0.04°
• Cell volume: 779.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.1009
• Goodness-of-fit parameter for all reflections: 1.031
• 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