Information card for entry 7127507

Structure parameters

• Formula: C54 H24 F16 I4 N4
• Calculated formula: C54 H24 F16 I4 N4
• 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: 6.0053 ± 0.0003 Å
• b: 11.9473 ± 0.0005 Å
• c: 18.8788 ± 0.0007 Å
• α: 71.556 ± 0.004°
• β: 89.199 ± 0.003°
• γ: 83.434 ± 0.004°
• Cell volume: 1276.14 ± 0.1 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No