Information card for entry 7240999

Structure parameters

• Formula: C69 H39 F12 I6 N3 O3
• Calculated formula: C69 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: 24.648 ± 0.001 Å
• b: 15.7428 ± 0.0005 Å
• c: 19.4112 ± 0.0005 Å
• α: 90°
• β: 121.721 ± 0.002°
• γ: 90°
• Cell volume: 6406.9 ± 0.4 ų
• Cell temperature: 100 ± 0.19 K
• Ambient diffraction temperature: 100 ± 0.19 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No