Information card for entry 7249017

Structure parameters

• Chemical name: 3-pyridyloxazole 2,4,5,6-tetrafluoro-1,3-diiodobenzene
• Formula: C14 H6 F4 I2 N2 O
• Calculated formula: C14 H6 F4 I2 N2 O
• 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: 5.9978 ± 0.0001 Å
• b: 7.774 ± 0.0002 Å
• c: 32.974 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.48 ± 0.06 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No