Information card for entry 7249013

Structure parameters

• Formula: C13 H5 F3 I3 N O S
• Calculated formula: C13 H5 F3 I3 N O S
• Title of publication: Evaluation of halogen bonding proclivity of oxazole derivatives carrying multiple acceptor sites in cocrystals with perfluorinated iodobenzenes
• Authors of publication: Sušanj, Ruđer; Bedeković, Nikola; Cerovski, Sara; Baus Topić, Nea; Nemec, Vinko; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 31
• Pages of publication: 4137 - 4145
• a: 9.1407 ± 0.0002 Å
• b: 9.6712 ± 0.0003 Å
• c: 10.5728 ± 0.0002 Å
• α: 83.925 ± 0.002°
• β: 86.217 ± 0.002°
• γ: 65.675 ± 0.003°
• Cell volume: 846.64 ± 0.04 ų
• Cell temperature: 295 ± 0.1 K
• Ambient diffraction temperature: 295 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No