Information card for entry 7241001

Structure parameters

• Formula: C50 H28 F8 I4 N2 O2
• Calculated formula: C50 H28 F8 I4 N2 O2
• 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: 14.147 ± 0.0005 Å
• b: 16.6061 ± 0.0004 Å
• c: 18.9558 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4453.2 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0358
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No