Information card for entry 7228741

Structure parameters

• Formula: C22 H10 F4 I2
• Calculated formula: C22 H10 F4 I2
• SMILES: c1(c(c(c(c(c1F)F)F)F)I)I.c12ccccc1c1cccc3cccc2c13
• Title of publication: Interactions between haloperfluorobenzenes and fluoranthene in luminescent cocrystals from π–hole···π to σ–hole···π bonds
• Authors of publication: Li, Li Li; Wang, Hui; Wang, Weizhou; Jin, Wei Jun
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.2963 ± 0.0003 Å
• b: 18.1009 ± 0.0004 Å
• c: 30.48 ± 0.0005 Å
• α: 99.2518 ± 0.0016°
• β: 90.4052 ± 0.0015°
• γ: 114.42 ± 0.002°
• Cell volume: 7558.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.064
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No