Information card for entry 4032485

Structure parameters

• Formula: C48 H44 B N O2
• Calculated formula: C48 H44 B N O2
• SMILES: O(c1ccc(N(c2c3c4c5c(ccc(c5ccc4cc2)B(c2c(C)cc(cc2C)C)c2c(cc(cc2C)C)C)cc3)c2ccc(OC)cc2)cc1)C
• Title of publication: Diarylamino- and Diarylboryl-Substituted Donor‒Acceptor Pyrene Derivatives: Influence of Substitution Pattern on Their Photophysical Properties
• Authors of publication: Kurata, Ryohei; Ito, Akihiro; Gon, Masayuki; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2017
• a: 14.789 ± 0.004 Å
• b: 10.621 ± 0.003 Å
• c: 23.418 ± 0.006 Å
• α: 90°
• β: 95.206 ± 0.004°
• γ: 90°
• Cell volume: 3663.2 ± 1.7 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No