Information card for entry 4033798

Structure parameters

• Formula: C48 H38 N4 O2
• Calculated formula: C48 H38 N4 O2
• SMILES: COc1ccc2CCc3cc4ccc5ccccc5c4nc3c2c1c1c(ccc2CCc3cc4ccc5ccccc5c4nc3c12)OC.N#CC.N#CC
• Title of publication: Modulation of Chiroptical Properties in a Series of Helicene-like Compounds.
• Authors of publication: Guy, Laure; Mosser, Maëlle; Pitrat, Delphine; Mulatier, Jean-Christophe; Kukułka, Mercedes; Srebro-Hooper, Monika; Jeanneau, Erwann; Bensalah-Ledoux, Amina; Baguenard, Bruno; Guy, Stéphan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10870 - 10876
• a: 24.08 ± 0.002 Å
• b: 8.0155 ± 0.0005 Å
• c: 20.6822 ± 0.0018 Å
• α: 90°
• β: 117.408 ± 0.011°
• γ: 90°
• Cell volume: 3543.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No