Information card for entry 4116986

Structure parameters

• Formula: C18 H9 N5
• Calculated formula: C18 H9 N5
• SMILES: N1=C(N)c2c(/C1=C(C#N)/c1ccccc1)cc(c(c2)C#N)C#N
• Title of publication: Novel Photocoupling Reaction in Two-Component Crystals of Tetracyanobenzene with Benzyl Cyanide
• Authors of publication: Yoshikatsu Ito; Sotaro Endo; Shigeru Ohba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 5974 - 5975
• a: 7.721 ± 0.002 Å
• b: 13.393 ± 0.003 Å
• c: 7.219 ± 0.002 Å
• α: 103.19 ± 0.02°
• β: 105.65 ± 0.02°
• γ: 78.45 ± 0.02°
• Cell volume: 692.2 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 299 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 significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No