Information card for entry 4034331

Structure parameters

• Formula: C54 H44 B O P S2
• Calculated formula: C54 H44 B O P S2
• SMILES: s1c(cc2c1c1sc(cc1P(=[O][B]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Fluorescence Switching of Intramolecular Lewis Acid-Base Pairs on a Flexible Backbone.
• Authors of publication: Cao, Yang; Arsenault, Nicole E.; Hean, Duane; Wolf, Michael O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5394 - 5403
• a: 18.0467 ± 0.0004 Å
• b: 20.8531 ± 0.0004 Å
• c: 23.1236 ± 0.0005 Å
• α: 90°
• β: 103.603 ± 0.001°
• γ: 90°
• Cell volume: 8458 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No