Information card for entry 7226905

Structure parameters

• Chemical name: DW-Y-2 2-amino-5-ethynylpyrimidine
• Formula: C6 H5 N3
• Calculated formula: C6 H5 N3
• SMILES: c1(ncc(C#C)cn1)N
• Title of publication: Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry
• Authors of publication: Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 11
• a: 4.3404 ± 0.0007 Å
• b: 7.7073 ± 0.0012 Å
• c: 8.6344 ± 0.0015 Å
• α: 90°
• β: 91.363 ± 0.009°
• γ: 90°
• Cell volume: 288.76 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No