Information card for entry 7709841

Structure parameters

• Formula: C61 H46 Cl2 N2
• Calculated formula: C61 H46 Cl2 N2
• SMILES: ClCCl.N(c1ccccc1)(c1ccccc1)c1ccc(cc1)c1ccc(c2c1ccc1ccc3c(c21)c1c(cc3)c(ccc1C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C
• Title of publication: [5]Helicene-Based Chiral Triarylboranes with Large Luminescence Dissymmetry Factor Over 10-2 Level: Synthesis and Design Strategy via Isomeric Tuning of Steric Substitutions
• Authors of publication: Zhao, Fei; Zhao, Jingyi; Wang, Yu; Liu, Hou-Ting; Shang, Qinghai; Wang, Nan; Yin, Xiaodong; Zheng, Xiaoyan; Chen, Pangkuan
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.783 ± 0.002 Å
• b: 11.142 ± 0.002 Å
• c: 20.298 ± 0.004 Å
• α: 75.74 ± 0.03°
• β: 82.53 ± 0.03°
• γ: 69.79 ± 0.03°
• Cell volume: 2215.3 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No