Information card for entry 4031329

Structure parameters

• Formula: C11 H7 Br F6 O2
• Calculated formula: C11 H7 Br F6 O2
• SMILES: C(=O)(c1cccc(c1Br)C)OC(C(F)(F)F)C(F)(F)F
• Title of publication: Unraveling the Role of Alkyl F on CH-π Interactions and Uncovering the Tipping Point for Fluorophobicity.
• Authors of publication: Ams, Mark R.; Fields, Michael; Grabnic, Timothy; Janesko, Benjamin G.; Zeller, Matthias; Sheridan, Rose; Shay, Amanda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7764 - 7769
• a: 7.1474 ± 0.0004 Å
• b: 9.7769 ± 0.0005 Å
• c: 10.0809 ± 0.0006 Å
• α: 67.2457 ± 0.0017°
• β: 86.5387 ± 0.0019°
• γ: 78.9053 ± 0.0018°
• Cell volume: 637.4 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No