Information card for entry 7226908

Structure parameters

• Chemical name: DW-X-4 [2-amino-5-(iodoethynyl)-pyrimidine]2, 1,2-bis(4-pyridyl)ethylene
• Formula: C24 H18 I2 N8
• Calculated formula: C24 H18 I2 N8
• SMILES: c1(ncc(cn1)C#CI)N.n1ccc(cc1)/C=C/c1ccncc1.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: 19.625 ± 0.002 Å
• b: 7.5472 ± 0.0007 Å
• c: 8.2583 ± 0.0008 Å
• α: 90°
• β: 100.95 ± 0.004°
• γ: 90°
• Cell volume: 1200.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No