Information card for entry 7247211

Structure parameters

• Formula: C18 H8 F3 I3 O2
• Calculated formula: C18 H8 F3 I3 O2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.O=Cc1c2c(c(c1)C=O)ccccc2
• 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: 18.2877 ± 0.0005 Å
• b: 30.6219 ± 0.0007 Å
• c: 28.2054 ± 0.001 Å
• α: 90°
• β: 98.227 ± 0.003°
• γ: 90°
• Cell volume: 15632.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No