Information card for entry 4031325

Structure parameters

• Formula: C26 H26 N2 O2
• Calculated formula: C25.91 H25.775 N2 O1.955
• SMILES: C1N2c3ccc(cc3CN1c1ccc(cc1C2)c1c(cccc1C(=O)OCC)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: 12.9987 ± 0.0008 Å
• b: 10.6699 ± 0.0006 Å
• c: 14.9873 ± 0.0009 Å
• α: 90°
• β: 101.916 ± 0.002°
• γ: 90°
• Cell volume: 2033.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No