Information card for entry 4034228

Structure parameters

• Formula: C45 H47 B N4
• Calculated formula: C45 H47 B N4
• SMILES: n1(c2c(cccc2)c2c1nc(c(n2)c1ccc(N(CC)CC)cc1)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)C
• Title of publication: Pyrazinoindole-Based Lewis-Acid/Base Assembly: Intriguing Intramolecular Charge-Transfer Switching through the Dual-Sensing of Fluoride and Acid.
• Authors of publication: Baek, Yonghyeon; Kwon, Youngjae; Maeng, Chanyoung; Lee, Ji Hye; Hwang, Hyonseok; Lee, Kang Mun; Lee, Phil Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3843 - 3852
• a: 12.667 ± 0.0017 Å
• b: 10.8935 ± 0.0012 Å
• c: 27.315 ± 0.003 Å
• α: 90°
• β: 98.727 ± 0.005°
• γ: 90°
• Cell volume: 3725.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No