Information card for entry 7249023

Structure parameters

• Chemical name: phox_13tfib
• Formula: C15 H7 F4 I2 N O
• Calculated formula: C15 H7 F4 I2 N 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: 8.1512 ± 0.0003 Å
• b: 9.2659 ± 0.0004 Å
• c: 11.0875 ± 0.0004 Å
• α: 103.811 ± 0.003°
• β: 95.582 ± 0.003°
• γ: 101.302 ± 0.003°
• Cell volume: 788.26 ± 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: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No