Information card for entry 4501925

Structure parameters

• Common name: 5-ethynylpyrimidine, 2,6-diethynylpyridine complex
• Formula: C15 H9 N3
• Calculated formula: C15 H9 N3
• Title of publication: Role of sp-C−H—N Hydrogen Bonding in Crystal Engineering
• Authors of publication: Bosch, Eric
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3808
• a: 6.1536 ± 0.0014 Å
• b: 6.4732 ± 0.0015 Å
• c: 31.627 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No