Information card for entry 7127508

Structure parameters

• Formula: C22 H8 F8 I4
• Calculated formula: C22 H8 F8 I4
• Title of publication: Halogen bonding to the azulene π-system: cocrystal design of pleochroism.
• Authors of publication: Vainauskas, Jogirdas; Topić, Filip; Bushuyev, Oleksandr S.; Barrett, Christoper J.; Friščić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 96
• Pages of publication: 15145 - 15148
• a: 5.9541 ± 0.0004 Å
• b: 9.6644 ± 0.0007 Å
• c: 11.8639 ± 0.0009 Å
• α: 67.331 ± 0.002°
• β: 85.205 ± 0.003°
• γ: 80.816 ± 0.002°
• Cell volume: 621.68 ± 0.08 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No