Information card for entry 7249020

Structure parameters

• Chemical name: phen-ox_14tfib_2
• Formula: C21 H7 F8 I4 N O
• Calculated formula: C21 H7 F8 I4 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: 29.7446 ± 0.0014 Å
• b: 8.7558 ± 0.0002 Å
• c: 24.0108 ± 0.0011 Å
• α: 90°
• β: 127.927 ± 0.007°
• γ: 90°
• Cell volume: 4932.6 ± 0.6 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No