Information card for entry 1506536

Structure parameters

• Chemical name: 2-3 Co-crystal
• Formula: C20 H14 I2 N4 O2
• Calculated formula: C20 H14 I2 N4 O2
• SMILES: IC#CC#CC#CI.O=C(NCc1cccnc1)C(=O)NCc1cccnc1
• 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: 5.2844 ± 0.0011 Å
• b: 8.4501 ± 0.0018 Å
• c: 12.202 ± 0.003 Å
• α: 77.709 ± 0.004°
• β: 78.835 ± 0.004°
• γ: 83.769 ± 0.004°
• Cell volume: 521 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No