Information card for entry 7127506

Structure parameters

• Formula: C38 H16 F12 I6
• Calculated formula: C38 H16 F12 I6
• 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: 5.9617 ± 0.0002 Å
• b: 12.0425 ± 0.0004 Å
• c: 14.9758 ± 0.0005 Å
• α: 73.9375 ± 0.0013°
• β: 80.8173 ± 0.0015°
• γ: 85.0271 ± 0.0016°
• Cell volume: 1018.93 ± 0.06 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: 0.0818
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No