Information card for entry 1506535

Structure parameters

• Common name: 4mepyur-ICCCCI
• Chemical name: 1-6 co-crystal
• Formula: C18 H14 I2 N4 O2
• Calculated formula: C18 H14 I2 N4 O2
• SMILES: IC#CC#CI.O=C(NCc1ccncc1)NCc1ccncc1.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: 4.517 ± 0.005 Å
• b: 26.92 ± 0.03 Å
• c: 8.586 ± 0.01 Å
• α: 90°
• β: 93.546 ± 0.018°
• γ: 90°
• Cell volume: 1042 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1819
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No