Information card for entry 7226904

Structure parameters

• Chemical name: ?DW-X-7-SEB 2-amino-5-(iodoethynyl)-pyrimidine
• Formula: C6 H4 I N3
• Calculated formula: C6 H4 I N3
• SMILES: IC#Cc1cnc(N)nc1
• 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: 7.6148 ± 0.0009 Å
• b: 7.8988 ± 0.0008 Å
• c: 24.473 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1472 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No