Information card for entry 7155241

Structure parameters

• Common name: naphtho[1,2-i]pentahelicene
• Chemical name: napthto[1,2-s]picene
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c12c(ccc3ccccc13)c1c(c3c2c2c(cc3)cccc2)c2c(cc1)cccc2
• 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: 11.2287 ± 0.0003 Å
• b: 21.5577 ± 0.0006 Å
• c: 7.6682 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856.2 ± 0.09 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 2
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No