Information card for entry 7247208

Structure parameters

• Formula: C18 H8 F4 I2 O2
• Calculated formula: C18 H8 F4 I2 O2
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.O=Cc1cc(c2cccccc12)C=O
• Title of publication: Halogen bonded supramolecular assemblies constructed from azulene derivatives and perfluorinated di-/triiodobenzenes
• Authors of publication: Dogaru, Andreea; Apostol, Adrian A.; Maxim, Catalin; Raduca, Mihai; Novikov, Alexander S.; Nicolescu, Alina; Deleanu, Calin; Nica, Simona; Andruh, Marius
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 37
• Pages of publication: 5243 - 5261
• a: 7.4786 ± 0.0008 Å
• b: 8.5409 ± 0.0007 Å
• c: 14.6445 ± 0.0011 Å
• α: 75.696 ± 0.009°
• β: 77.44 ± 0.01°
• γ: 88.124 ± 0.008°
• Cell volume: 884.49 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0505
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No