Information card for entry 4504364

Structure parameters

• Chemical name: 1-(2-aminopyrimidin-5-yl)-2-(pyrid-3-yl)ethyne
• Formula: C12 H9 N3
• Calculated formula: C12 H9 N3
• SMILES: n1c(N)ccc(c1)C#Cc1cnccc1
• Title of publication: Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles
• Authors of publication: B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2324
• a: 8.6286 ± 0.0006 Å
• b: 15.3249 ± 0.001 Å
• c: 8.178 ± 0.0006 Å
• α: 90°
• β: 115.507 ± 0.001°
• γ: 90°
• Cell volume: 976 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No