Information card for entry 7245224

Structure parameters

• Chemical name: I2F4:MA 1:4
• Formula: C66 H48 F4 I2
• Calculated formula: C66 H48 F4 I2
• 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: 8.1105 ± 0.0005 Å
• b: 10.3429 ± 0.0005 Å
• c: 16.2211 ± 0.0008 Å
• α: 97.45 ± 0.004°
• β: 103.319 ± 0.005°
• γ: 98.14 ± 0.005°
• Cell volume: 1292.05 ± 0.13 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No