Information card for entry 7709845

Structure parameters

• Formula: C65 H54 B Cl2 N
• Calculated formula: C65 H54 B Cl2 N
• SMILES: B(c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1ccc(cc1)c1ccc2ccc3ccc4ccc5ccc(cc5c4c3c2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClCCl
• 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: 24.238 ± 0.002 Å
• b: 11.9329 ± 0.001 Å
• c: 18.7679 ± 0.0015 Å
• α: 90°
• β: 108.152 ± 0.003°
• γ: 90°
• Cell volume: 5158.1 ± 0.7 ų
• Cell temperature: 217 ± 2 K
• Ambient diffraction temperature: 217 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2224
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.3184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No