Information card for entry 4124332

Structure parameters

• Formula: C78 H36 B2 F30 N4 O4
• Calculated formula: C78 H36 B2 F30 N4 O4
• SMILES: [B]([n]1cc(N2C(=O)c3c4c(ccc5C(=O)N(C(=O)c(cc3)c45)c3c[n]([B](c4c(c(c(c(c4F)F)F)F)F)(c4c(c(F)c(c(c4F)F)F)F)c4c(c(c(c(c4F)F)F)F)F)ccc3)C2=O)ccc1)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(F)c(c(c1F)F)F)F.c1(cc(C)cc(c1)C)C.c1(cc(cc(c1)C)C)C
• 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: 11.1604 ± 0.0011 Å
• b: 21.035 ± 0.002 Å
• c: 14.8978 ± 0.0015 Å
• α: 90°
• β: 99.764 ± 0.002°
• γ: 90°
• Cell volume: 3446.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No