Information card for entry 4022057

Structure parameters

• Chemical name: 2-(buta-1,3-diynyl)-pyridine
• Formula: C9 H5 N
• Calculated formula: C9 H5 N
• SMILES: n1c(cccc1)C#CC#C
• 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: 3.82 ± 0.0004 Å
• b: 14.3322 ± 0.0015 Å
• c: 12.4728 ± 0.0014 Å
• α: 90°
• β: 95.235 ± 0.015°
• γ: 90°
• Cell volume: 680.02 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No