Information card for entry 4079916

Structure parameters

• Formula: C63 H63 B I3 P3
• Calculated formula: C63 H63 B I3 P3
• SMILES: [P+](c1ccccc1)(c1ccccc1)(C)c1cc(c(B(c2c(cc([P+](c3ccccc3)(c3ccccc3)C)cc2C)C)c2c(cc([P+](c3ccccc3)(c3ccccc3)C)cc2C)C)c(c1)C)C.[I-].[I-].[I-]
• Title of publication: Synthesis and Anion Binding Properties of Multi-phosphonium Triarylboranes: Selective Sensing of Cyanide Ions in Buffered Water at pH 7
• Authors of publication: Song, Ki Cheol; Lee, Kang Mun; Nghia, Nguyen Van; Sung, Woo Young; Do, Youngkyu; Lee, Min Hyung
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 817
• a: 14.7733 ± 0.0004 Å
• b: 14.7733 ± 0.0004 Å
• c: 14.7733 ± 0.0004 Å
• α: 91.08°
• β: 91.08°
• γ: 91.08°
• Cell volume: 3222.54 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No