Information card for entry 7249027

Structure parameters

• Chemical name: benz[b]oxazole
• Formula: C7 H5 N O
• Calculated formula: C7 H5 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: 11.7125 ± 0.0004 Å
• b: 8.7742 ± 0.0003 Å
• c: 22.06 ± 0.0008 Å
• α: 90°
• β: 98.273 ± 0.003°
• γ: 90°
• Cell volume: 2243.47 ± 0.14 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No