Information card for entry 7232124

Structure parameters

• Common name: Cocrystal between 1,2-bis(iodoethynyl)benzene and 4-stilbazole
• Formula: C18 H13 I N
• Calculated formula: C18 H13 I N
• 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: 17.008 ± 0.002 Å
• b: 10.0083 ± 0.001 Å
• c: 19.248 ± 0.002 Å
• α: 90°
• β: 108.513 ± 0.01°
• γ: 90°
• Cell volume: 3106.9 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No