Information card for entry 7155243

Structure parameters

• Chemical name: 1,3-bis(trifluoromethyl)naphtho[1,2-g]chrysene
• Formula: C28 H14 F6
• Calculated formula: C28 H14 F6
• SMILES: c12c(ccc3ccccc13)c1c(c3c2c2c(cc3)cccc2)cc(cc1C(F)(F)F)C(F)(F)F
• Title of publication: Competing amination and C-H arylation pathways in Pd/xantphos-catalyzed transformations of binaphthyl triflates: switchable routes to chiral amines and helicene derivatives.
• Authors of publication: Ruch, Aaron A.; Handa, Sachin; Kong, Fanji; Nesterov, Vladimir N.; Pahls, Dale R.; Cundari, Thomas R.; Slaughter, LeGrande M
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8123 - 8140
• a: 9.8138 ± 0.0001 Å
• b: 22.8364 ± 0.0003 Å
• c: 9.0937 ± 0.0001 Å
• α: 90°
• β: 99.9067 ± 0.0007°
• γ: 90°
• Cell volume: 2007.62 ± 0.04 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 3
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No