Information card for entry 4503930

Structure parameters

• Formula: C10 H3 F5 O3
• Calculated formula: C10 H3 F5 O3
• SMILES: Fc1c(OC(=O)OCC#C)c(F)c(F)c(F)c1F
• Title of publication: Weak Csp3−H···F−C Interaction Overshadows the Strong C⋮C−H···OC Hydrogen Bond: Structure of Pentafluorophenyl Prop-2-ynyl Carbonate
• Authors of publication: Choudhury, Angshuman R.; Bhat, Ramakrishna G.; Guru Row, Tayur N.; Chandrasekaran, Srinivasan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 844
• a: 7.485 ± 0.005 Å
• b: 17.964 ± 0.011 Å
• c: 7.624 ± 0.005 Å
• α: 90°
• β: 97.103 ± 0.011°
• γ: 90°
• Cell volume: 1017.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No