Information card for entry 7226909

Structure parameters

• Chemical name: DW-Y-4 2-amino-5-ethynylpyrimidine, (1,2-bis(4-pyridyl)ethylene)2
• Formula: C24 H20 N8
• Calculated formula: C24 H20 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: 5.9068 ± 0.0006 Å
• b: 11.5286 ± 0.0012 Å
• c: 15.8169 ± 0.0016 Å
• α: 104.471 ± 0.004°
• β: 93.042 ± 0.005°
• γ: 95.934 ± 0.004°
• Cell volume: 1033.84 ± 0.18 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: 0.0879
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No