Information card for entry 7709844

Structure parameters

• Formula: C66 H56 B N
• Calculated formula: C66 H56 B N
• SMILES: N(c1ccccc1)(c1ccc(c2c3c(c(cc2)C)c2c4c5c(c(c6ccc(cc6)B(c6c(cc(C)cc6C)C)c6c(cc(C)cc6C)C)ccc5C)ccc4ccc2cc3)cc1)c1ccccc1
• 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: 8.4824 ± 0.0004 Å
• b: 42.596 ± 0.002 Å
• c: 8.6068 ± 0.0005 Å
• α: 90°
• β: 117.974 ± 0.002°
• γ: 90°
• Cell volume: 2746.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No