Information card for entry 4125543

Structure parameters

• Formula: C10 H12 B2 O4
• Calculated formula: C10 H12 B2 O4
• SMILES: B1(c2ccc(B3OCCO3)cc2)OCCO1
• 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: 12.799 ± 0.004 Å
• b: 7.758 ± 0.003 Å
• c: 10.736 ± 0.004 Å
• α: 90°
• β: 108.119 ± 0.004°
• γ: 90°
• Cell volume: 1013.2 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No