Information card for entry 4124328

Structure parameters

• Formula: C72 H24 B2 F30 N4 O4
• Calculated formula: C72 H24 B2 F30 N4 O4
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[n]1cc(ccc1)N1C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)c1c[n]([B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)ccc1.c1ccccc1.c1ccccc1
• Title of publication: Multicomponent Molecular Puzzles for Photofunction Design: Emission Color Variation in Lewis Acid-Base Pair Crystals Coupled with Guest-to-Host Charge Transfer Excitation.
• Authors of publication: Ono, Toshikazu; Sugimoto, Manabu; Hisaeda, Yoshio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9519 - 9522
• a: 19.915 ± 0.003 Å
• b: 19.847 ± 0.003 Å
• c: 16.513 ± 0.003 Å
• α: 90°
• β: 102.719 ± 0.003°
• γ: 90°
• Cell volume: 6366.7 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1219
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No