Information card for entry 1559735

Structure parameters

• Formula: C39 H35 Cl N2 O4
• Calculated formula: C39 H35 Cl N2 O4
• SMILES: [Cl-].O.n12c(c3c4[nH+]c(c5ccccc5)c(c5ccccc5)c4ccc3c(c1c1ccccc1)c1ccccc1)cccc2.O.O.O
• 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: 7.0556 ± 0.0003 Å
• b: 11.2701 ± 0.0004 Å
• c: 21.8311 ± 0.0008 Å
• α: 76.95 ± 0.003°
• β: 80.721 ± 0.003°
• γ: 83.88 ± 0.003°
• Cell volume: 1664.53 ± 0.11 ų
• Cell temperature: 293.1 ± 0.6 K
• Ambient diffraction temperature: 293.1 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No