Information card for entry 7226907

Structure parameters

• Chemical name: DW-Y-8 (2-amino-5-ethynylpyrimidine)2, 2,3,5,6-Me4-pyrazine
• Formula: C20 H22 N8
• Calculated formula: C20 H22 N8
• 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: 5.7849 ± 0.0018 Å
• b: 6.0656 ± 0.0018 Å
• c: 14.756 ± 0.005 Å
• α: 79.742 ± 0.008°
• β: 88.831 ± 0.008°
• γ: 80.342 ± 0.007°
• Cell volume: 502.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No