Information card for entry 4037590

Structure parameters

• Formula: C46 H30 O4
• Calculated formula: C46 H30 O4
• SMILES: c1c2ccc3c1c1cc(ccc1C14C3(OCCO1)OCCO4)c1cc3c(cc1)ccc1c3cc(cc1)c1cc3c(cc1)ccc1c3cc2cc1
• Title of publication: Fluorescence enhancement of aromatic macrocycles by lowering excited singlet state energies.
• Authors of publication: Ikemoto, Koki; Tokuhira, Toshiki; Uetani, Akari; Harabuchi, Yu; Sato, Sota; Maeda, Satoshi; Isobe, Hiroyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.3 ± 0.0015 Å
• b: 13.91 ± 0.003 Å
• c: 14.63 ± 0.003 Å
• α: 89.86 ± 0.03°
• β: 87.29 ± 0.03°
• γ: 81.82 ± 0.03°
• Cell volume: 1468.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No