Information card for entry 1559736

Structure parameters

• Formula: C39 H26 N2
• Calculated formula: C39 H26 N2
• SMILES: n12c(c3c4nc(c(c4ccc3c(c3ccccc3)c1c1ccccc1)c1ccccc1)c1ccccc1)cccc2
• Title of publication: Molecular engineering enabling reversible transformation between helical and planar conformations by cyclization of alkynes.
• Authors of publication: Yan, Lipeng; Ma, Weixin; Lan, Jingbo; Cheng, Hu; Bin, Zhengyang; Wu, Di; You, Jingsong
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2419 - 2426
• a: 11.61201 ± 0.00013 Å
• b: 15.7662 ± 0.0002 Å
• c: 16.56274 ± 0.00019 Å
• α: 90°
• β: 96.2696 ± 0.001°
• γ: 90°
• Cell volume: 3014.13 ± 0.06 ų
• Cell temperature: 294.7 ± 0.6 K
• Ambient diffraction temperature: 294.7 ± 0.6 K
• Number of distinct elements: 3
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No