Information card for entry 1506534

Structure parameters

• Common name: 3mepy-ur-ICCCCI
• Chemical name: 1-5 Co-crystal
• Formula: C18 H14 I2 N4 O2
• Calculated formula: C18 H14 I2 N4 O2
• SMILES: IC#CC#CI.c1ncccc1CNC(=O)NCc1cccnc1.OC
• Title of publication: Designed cocrystals based on the pyridine-iodoalkyne halogen bond.
• Authors of publication: Goroff, Nancy S.; Curtis, Sean M.; Webb, Jeffrey A.; Fowler, Frank W.; Lauher, Joseph W.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1891 - 1893
• a: 4.5341 ± 0.0005 Å
• b: 33.343 ± 0.004 Å
• c: 14.4556 ± 0.0017 Å
• α: 90°
• β: 93.812 ± 0.002°
• γ: 90°
• Cell volume: 2180.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No