Information card for entry 4504097

Structure parameters

• Common name: 3-Ethynylpyridine
• Chemical name: 3-Ethynylpyridine
• Formula: C7 H5 N
• Calculated formula: C7 H5 N
• SMILES: n1cc(ccc1)C#C
• 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: 3.8294 ± 0.0012 Å
• b: 6.0334 ± 0.0017 Å
• c: 12.139 ± 0.005 Å
• α: 90°
• β: 96.23 ± 0.03°
• γ: 90°
• Cell volume: 278.81 ± 0.17 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No