Information card for entry 7241000

Structure parameters

• Formula: C71 H39 F12 I6 N3 O3
• Calculated formula: C71 H39 F12 I6 N3 O3
• Title of publication: Locked guest PAHs by soft‒cavity‒type host assembled via halogen bond to form luminescent cocrystals
• Authors of publication: Wu, Wen Xin; Wang, Hui; Jin, Wei Jun
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 18.9947 ± 0.0005 Å
• b: 16.3335 ± 0.0003 Å
• c: 21.992 ± 0.0005 Å
• α: 90°
• β: 111.263 ± 0.003°
• γ: 90°
• Cell volume: 6358.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No