Information card for entry 7245222

Structure parameters

• Formula: C21 H12 F4 I2
• Calculated formula: C21 H12 F4 I2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.c1cccc2c(C)c3ccccc3cc12
• Title of publication: Assembling photoactive materials from polycyclic aromatic hydrocarbons (PAHs): room temperature phosphorescence and excimer-emission in co-crystals with 1,4-diiodotetrafluorobenzene
• Authors of publication: Azzali, Alessandra; d'Agostino, Simone; Capacci, Mattia; Spinelli, Floriana; Ventura, Barbara; Grepioni, Fabrizia
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 15.2375 ± 0.001 Å
• b: 8.1987 ± 0.0003 Å
• c: 16.1855 ± 0.0012 Å
• α: 90°
• β: 104.826 ± 0.007°
• γ: 90°
• Cell volume: 1954.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No