Information card for entry 1518637

Structure parameters

• Formula: C27 H24 B3 N3 O12
• Calculated formula: C27 H24 B3 N3 O12
• SMILES: O(c1c2NB(c3c(OC)c(c4NB(c5c(OC)c(c6NB(c(c1OC)c1c2c3c4c5c61)O)OC)O)OC)O)C.OC.OC.OC
• Title of publication: 1,5,9-Triaza-2,6,10-triphenylboracoronene: BN-Embedded Analogue of Coronene.
• Authors of publication: Li, Gang; Xiong, Wei-Wei; Gu, Pei-Yang; Cao, Jun; Zhu, Jia; Ganguly, Rakesh; Li, Yongxin; Grimsdale, Andrew C.; Zhang, Qichun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 560 - 563
• a: 19.9798 ± 0.0003 Å
• b: 19.9798 ± 0.0003 Å
• c: 12.6217 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4363.46 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No