Information card for entry 4038745

Structure parameters

• Formula: C29 H28 Br N O4
• Calculated formula: C29 H28 Br N O4
• SMILES: Brc1ccc2c3C(NCCC)(c4c(OC)cccc4OC)c4c(Oc3ccc2c1)cccc4OC
• Title of publication: Synthesis, Resolution, Configurational Stability, and Properties of Cationic Functionalized [5]Helicenes.
• Authors of publication: Marinova, Maya; Pascal, Simon; Guénée, Laure; Besnard, Céline; Shivachev, Boris; Kostova, Kalina; Villani, Claudio; Franzini, Roberta; Dimitrov, Vladimir; Lacour, Jérôme
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 18
• Pages of publication: 11908 - 11923
• a: 8.9485 ± 0.0003 Å
• b: 21.3763 ± 0.0005 Å
• c: 13.2147 ± 0.0003 Å
• α: 90°
• β: 99.059 ± 0.003°
• γ: 90°
• Cell volume: 2496.25 ± 0.12 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No