Information card for entry 7220482

Structure parameters

• Common name: TBBN
• Formula: C41 H44 B N3
• Calculated formula: C41 H44 B N3
• SMILES: N12Cc3cc(ccc3N(Cc3c1ccc(c1ccc(N(C)C)cc1)c3)C2)B(c1c(cc(C)cc1C)C)c1c(cc(C)cc1C)C
• Title of publication: Through Space Charge-Transfer Emission in Lambda (Λ)-Shaped Triarylboranes and the Use in Fluorescent Sensing for Fluoride and Cyanide ions
• Authors of publication: Xi, He; Liu, Yang; Yuan, Chunxue; Li, Yexin; Wang, Lei; Tao, Xutang; Ma, Xiaohua; Zhang, Chunfu; Hao, Yue
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.66 ± 0.012 Å
• b: 15.52 ± 0.02 Å
• c: 25.74 ± 0.04 Å
• α: 100.726 ± 0.019°
• β: 96.95 ± 0.02°
• γ: 93.252 ± 0.019°
• Cell volume: 3363 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.3912
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No