Information card for entry 1518636

Structure parameters

• Formula: C46 H44 B3 N3 O7
• Calculated formula: C46 H44 B3 N3 O7
• SMILES: O(c1c(OC)c2c3c4c1B(Nc1c4c4c5c(NB(c4c(c1OC)OC)c1ccccc1)c(c(OC)c(B(N2)c1ccccc1)c35)OC)c1ccccc1)C.O1CCCC1
• 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: 16.559 ± 0.003 Å
• b: 16.774 ± 0.003 Å
• c: 15.989 ± 0.003 Å
• α: 90°
• β: 115.658 ± 0.008°
• γ: 90°
• Cell volume: 4003.2 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.2341
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.3405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No