Information card for entry 4082380

Structure parameters

• Formula: C52 H46 B P
• Calculated formula: C52 H46 B P
• SMILES: P(c1ccc(cc1)c1cccc2cccc(c3ccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)cc3)c12)(c1ccccc1)c1ccccc1
• Title of publication: A Dual-Emissive Phosphine‒Borane Lewis Pair with a U-Shaped Linker: Impact of Methylation and Complexation on Fluoride Binding Affinity
• Authors of publication: Li, Yufei; Kang, Youngjin; Lu, Jia-Sheng; Wyman, Ian; Ko, Soo-Byung; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 964
• a: 27.139 ± 0.004 Å
• b: 11.189 ± 0.0019 Å
• c: 13.706 ± 0.002 Å
• α: 90°
• β: 104.292 ± 0.003°
• γ: 90°
• Cell volume: 4033.1 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No