Information card for entry 4124329

Structure parameters

• Formula: C76 H32 B2 F30 N4 O6
• Calculated formula: C76 H32 B2 F30 N4 O6
• SMILES: [B]([n]1cc(N2C(=O)c3ccc4C(=O)N(C(=O)c5ccc(c3c45)C2=O)c2ccc[n]([B](c3c(c(c(c(c3F)F)F)F)F)(c3c(c(F)c(c(c3F)F)F)F)c3c(c(c(c(c3F)F)F)F)F)c2)ccc1)(c1c(F)c(F)c(c(c1F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1(cc(ccc1)OC)C.Cc1cccc(c1)OC
• 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: 11.4404 ± 0.0009 Å
• b: 20.9135 ± 0.0016 Å
• c: 14.3076 ± 0.0011 Å
• α: 90°
• β: 99.72 ± 0.001°
• γ: 90°
• Cell volume: 3374.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No