Information card for entry 4504096

Structure parameters

• Common name: 4-Ethynylpyridine
• Chemical name: 4-Ethynylpyridine
• Formula: C7 H5 N
• Calculated formula: C7 H5 N
• SMILES: c1cc(C#C)ccn1
• Title of publication: Crystal Engineering with ⋮C−H···N and C−H···N Hydrogen Bonds
• Authors of publication: Thalladi, Venkat R.; Dabros, Marta; Gehrke, Annette; Weiss, Hans-Christoph; Boese, Roland
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 598
• a: 7.371 ± 0.006 Å
• b: 8.701 ± 0.004 Å
• c: 9.303 ± 0.005 Å
• α: 90°
• β: 109.05 ± 0.04°
• γ: 90°
• Cell volume: 564 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No