Information card for entry 4031327

Structure parameters

• Formula: C27 H22 F6 N2 O2
• Calculated formula: C27 H22 F6 N2 O2
• SMILES: C1N2Cc3cc(ccc3N1Cc1cc(ccc21)c1c(cccc1C(=O)OC(C(F)(F)F)C(F)(F)F)C)C
• 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: 8.7419 ± 0.0005 Å
• b: 14.4943 ± 0.0008 Å
• c: 18.8475 ± 0.0011 Å
• α: 90°
• β: 99.519 ± 0.002°
• γ: 90°
• Cell volume: 2355.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No