Information card for entry 4504099

Structure parameters

• Common name: 5-Ethynylpyrimidine
• Chemical name: 5-Ethynylpyrimidine
• Formula: C6 H4 N2
• Calculated formula: C6 H4 N2
• SMILES: n1cncc(c1)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: 3.871 ± 0.0006 Å
• b: 13.89 ± 0.002 Å
• c: 10.2043 ± 0.0015 Å
• α: 90°
• β: 94.547 ± 0.004°
• γ: 90°
• Cell volume: 546.94 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No