Information card for entry 7131578

Structure parameters

• Formula: C40 H25 B Cl2 F15 N2 P
• Calculated formula: C40 H25 B Cl2 F15 N2 P
• SMILES: [P+](NN[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cccc1)C)(c1ccccc1C)c1c(C)cccc1.ClCCl
• Title of publication: Reactivity of frustrated Lewis pairs with BOC protected diazocarboxylates: FLP capture of diazene.
• Authors of publication: Hussain, Zahid; Luo, Yong-An; Wu, Yile; Qu, Zheng-Wang; Grimme, Stefan; Stephan, Douglas W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 41
• Pages of publication: 6191 - 6194
• a: 11.195 ± 0.0003 Å
• b: 18.3322 ± 0.0004 Å
• c: 19.4142 ± 0.0005 Å
• α: 90°
• β: 105.076 ± 0.001°
• γ: 90°
• Cell volume: 3847.22 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No