Information card for entry 4515942

Structure parameters

• Formula: C27 H21 B3 Cl6 F6 N4 O3
• Calculated formula: C27 H21 B3 Cl6 F6 N4 O3
• SMILES: Clc1cc2C=[N](CCN(CC[N]3=Cc4cc(Cl)cc(Cl)c4O[B]3(F)F)CC[N]3=Cc4cc(Cl)cc(Cl)c4O[B]3(F)F)[B](F)(F)Oc2c(Cl)c1
• 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: 14.8016 ± 0.0004 Å
• b: 12.2438 ± 0.0004 Å
• c: 18.4551 ± 0.0005 Å
• α: 90°
• β: 99.793 ± 0.003°
• γ: 90°
• Cell volume: 3295.84 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No