Information card for entry 7126390

Structure parameters

• Formula: C27.5 H31 B Cl F8 N2 P S2
• Calculated formula: C27 H30 B F8 N2 P S2
• SMILES: s1c2c(cc1)c1c(c3ccsc3B2c2n(c(c([n+]2C(C)(C)C)C)C)C(C)(C)C)cc(F)c(F)c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Extended conjugated borenium dimers via late stage functionalization of air-stable borepinium ions.
• Authors of publication: Adachi, Yohei; Arai, Fuka; Jäkle, Frieder
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 38
• Pages of publication: 5119 - 5122
• a: 15.04 ± 0.006 Å
• b: 13.437 ± 0.005 Å
• c: 16.768 ± 0.007 Å
• α: 90°
• β: 111.168 ± 0.006°
• γ: 90°
• Cell volume: 3160 ± 2 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 8
• 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: 0.0961
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No