Information card for entry 7127505

Structure parameters

• Formula: C34 H8 F16 I4 N4
• Calculated formula: C34 H8 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: 6.0619 ± 0.0009 Å
• b: 11.9613 ± 0.0017 Å
• c: 12.6449 ± 0.0018 Å
• α: 88.7995 ± 0.0016°
• β: 79.8911 ± 0.0017°
• γ: 88.7903 ± 0.0017°
• Cell volume: 902.3 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No