Information card for entry 7226906

Structure parameters

• Chemical name: DW-X-8-DOD [2-amino-5-(iodoethynyl)-pyrimidine]2, 2,3,5,6-Me4-pyrazine
• Formula: C20 H20 I2 N8
• Calculated formula: C20 H20 I2 N8
• SMILES: c1(C)nc(c(C)nc1C)C.c1(ncc(cn1)C#CI)N.IC#Cc1cnc(nc1)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: 5.7837 ± 0.0005 Å
• b: 6.113 ± 0.0005 Å
• c: 16.4016 ± 0.0014 Å
• α: 98.086 ± 0.004°
• β: 92.18 ± 0.004°
• γ: 101.892 ± 0.004°
• Cell volume: 560.46 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No