Information card for entry 1518638

Structure parameters

• Formula: C37 H33 B3 Cl3 N3 O7
• Calculated formula: C37 H33 B3 Cl3 N3 O7
• SMILES: ClC(Cl)Cl.OB1c2c(c(OC)c3c4c5c6c(c(OC)c(OC)c5B(N3)c3ccccc3)NB(c3c6c(c(c(OC)c3OC)N1)c24)c1ccccc1)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: 13.0661 ± 0.0011 Å
• b: 12.1247 ± 0.0009 Å
• c: 22.3242 ± 0.0017 Å
• α: 90°
• β: 98.251 ± 0.006°
• γ: 90°
• Cell volume: 3500 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.3037
• Residual factor for significantly intense reflections: 0.1742
• Weighted residual factors for significantly intense reflections: 0.3497
• Weighted residual factors for all reflections included in the refinement: 0.4257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No