Information card for entry 4031326

Structure parameters

• Formula: C27 H26 F2 N2 O2
• Calculated formula: C27 H26 F2 N2 O2
• SMILES: C1N2c3c(CN1c1ccc(cc1C2)C)cc(cc3)c1c(cccc1C(=O)OC(CF)CF)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: 8.1742 ± 0.0011 Å
• b: 9.0503 ± 0.0012 Å
• c: 15.703 ± 0.002 Å
• α: 85.672 ± 0.006°
• β: 75.381 ± 0.006°
• γ: 74.812 ± 0.006°
• Cell volume: 1084.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No