Information card for entry 4515943

Structure parameters

• Formula: C27 H27 B3 F6 N4 O3
• Calculated formula: C27 H27 B3 F6 N4 O3
• SMILES: F[B]1(F)[N](=Cc2c(cccc2)O1)CCN(CC[N]1=Cc2c(O[B]1(F)F)cccc2)CC[N]1=Cc2c(O[B]1(F)F)cccc2
• Title of publication: Nonconjugated Fluorescent Molecular Cages of Trinuclear Fluoroborate Complexes with Salicylaldehyde-Based Schiff Base Ligands.
• Authors of publication: Zhang, Xiaohong; Shi, Jun; Song, Jintong; Wang, Man; Xu, Xuemei; Qu, Lang; Zhou, Xiangge; Xiang, Haifeng
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 8992 - 9002
• a: 11.6042 ± 0.0002 Å
• b: 17.3471 ± 0.0003 Å
• c: 13.6414 ± 0.0002 Å
• α: 90°
• β: 90.3913 ± 0.0015°
• γ: 90°
• Cell volume: 2745.94 ± 0.08 ų
• Cell temperature: 292.7 ± 0.6 K
• Ambient diffraction temperature: 292.7 ± 0.6 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: 0.0694
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No