Information card for entry 4125149

Structure parameters

• Formula: C30 H16 B2 O4
• Calculated formula: C30 H16 B2 O4
• SMILES: c1c2c(ccc1)c1c3B(O2)Oc2ccccc2c3c(c2c1c1ccccc1O1)c3ccccc3OB12
• Title of publication: Synthesis of Stable Nanographenes with OBO-Doped Zigzag Edges Based on Tandem Demethylation-Electrophilic Borylation.
• Authors of publication: Wang, Xiao-Ye; Narita, Akimitsu; Zhang, Wen; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9021 - 9024
• a: 7.0696 ± 0.0007 Å
• b: 10.6921 ± 0.001 Å
• c: 16.9433 ± 0.0016 Å
• α: 105.252 ± 0.008°
• β: 91.082 ± 0.008°
• γ: 103.892 ± 0.008°
• Cell volume: 1194.9 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1905
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No