Information card for entry 7060505

Structure parameters

• Formula: C50 H48 B2 N2 S3
• Calculated formula: C50 H48 B2 N2 S3
• Title of publication: Syntheses, structures, and one- and two-photon excited fluorescence of dimesitylboryl-ended quadrupolar hybrid oligothiophenes
• Authors of publication: Zhou, Senhao; Zhang, Shiqian; Li, Jinsong; Liu, Zhiqiang; Yu, Xiaoqiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 15035 - 15042
• a: 8.2837 ± 0.0001 Å
• b: 16.1677 ± 0.0003 Å
• c: 16.6633 ± 0.0003 Å
• α: 90°
• β: 93.001 ± 0.001°
• γ: 90°
• Cell volume: 2228.63 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No