Information card for entry 1552744

Structure parameters

• Formula: C47 H37 B O
• Calculated formula: C47 H37 B O
• SMILES: c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1([o+]c(cc(c1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Ion-Pair Complexes of Pyrylium and Tetraarylborate as New Host-Guest Dyes: Photoinduced Electron Transfer Promoting Radical Polymerization.
• Authors of publication: Santos, Willy G.; Budkina, Darya S.; Santagneli, Silvia H.; Tarnovsky, Alexander N.; Zukerman-Schpector, Julio; Ribeiro, Sidney J. L.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 34
• Pages of publication: 7374 - 7383
• a: 9.9256 ± 0.0006 Å
• b: 19.9181 ± 0.0012 Å
• c: 18.5817 ± 0.0012 Å
• α: 90°
• β: 104.22 ± 0.002°
• γ: 90°
• Cell volume: 3561 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No