Information card for entry 7129746

Structure parameters

• Formula: C39 H24 B Cl2 F N2 O2
• Calculated formula: C39 H24 B Cl2 F N2 O2
• SMILES: Clc1ccc(C(=O)C2=C(O[B@@]3(F)[n]4c(C#Cc5ccccc5)ccc4=C(c4ccc(cc4)C)c4n3c2cc4)c2ccc(Cl)cc2)cc1
• Title of publication: Circularly Polarized Luminescence from Helical N,O-Boron-Chelated Dipyrromethenes (BODIPY) Derivatives
• Authors of publication: Wang, Ling-Yun; Liu, Zheng Fei; Teng, Kun-Xu; Niu, Li-Ya; Yang, Qing-Zheng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.1863 ± 0.0004 Å
• b: 10.3824 ± 0.0002 Å
• c: 13.6545 ± 0.0005 Å
• α: 90°
• β: 118.391 ± 0.005°
• γ: 90°
• Cell volume: 1644.53 ± 0.11 ų
• Cell temperature: 301.13 ± 0.11 K
• Ambient diffraction temperature: 301.13 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No