Information card for entry 4022059

Structure parameters

• Chemical name: 2-(Buta-1,3-diynyl)pyrazine
• Formula: C8 H4 N2
• Calculated formula: C8 H4 N2
• Title of publication: Are Terminal Aryl Butadiynes Stable? Synthesis and X-ray Crystal Structures of a Series of Aryl- and Heteroaryl-butadiynes (Ar-C\τbC-C\τbC-H)
• Authors of publication: Kara West; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8541 - 8544
• a: 3.8182 ± 0.0007 Å
• b: 17.949 ± 0.003 Å
• c: 9.4768 ± 0.0016 Å
• α: 90°
• β: 94.48 ± 0.01°
• γ: 90°
• Cell volume: 647.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No