Information card for entry 4125544

Structure parameters

• Formula: C20 H32 B2 O4
• Calculated formula: C20 H32 B2 O4
• SMILES: B1(c2cc(C)c(B3OC(C)(C)C(C)(O3)C)cc2C)OC(C)(C)C(C)(O1)C
• Title of publication: Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.
• Authors of publication: Shoji, Yoshiaki; Ikabata, Yasuhiro; Wang, Qi; Nemoto, Daisuke; Sakamoto, Atsushi; Tanaka, Naoki; Seino, Junji; Nakai, Hiromi; Fukushima, Takanori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2728 - 2733
• a: 6.5342 ± 0.0007 Å
• b: 14.3432 ± 0.0015 Å
• c: 11.1367 ± 0.0012 Å
• α: 90°
• β: 95.372 ± 0.001°
• γ: 90°
• Cell volume: 1039.16 ± 0.19 ų
• Cell temperature: 456 K
• Ambient diffraction temperature: 456 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No