Information card for entry 7232125

Structure parameters

• Common name: Cocrystal between 1,2-bis(iodoethynyl)benzene and trans-1,2-bis(4-pyridyl)ethyne
• Formula: C22 H12 I2 N2
• Calculated formula: C22 H12 I2 N2
• Title of publication: Infinite and discrete halogen bonded assemblies based upon 1,2-bis(iodoethynyl)benzene
• Authors of publication: Bosch, Eric; Kruse, Samantha J.; Groeneman, Ryan H.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 990
• a: 7.5641 ± 0.0012 Å
• b: 8.3619 ± 0.0012 Å
• c: 17.5 ± 0.003 Å
• α: 94.126 ± 0.008°
• β: 96.466 ± 0.008°
• γ: 106.153 ± 0.007°
• Cell volume: 1050.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No