Information card for entry 1549276

Structure parameters

• Formula: C36 H33 B F15 O2 P S
• Calculated formula: C36 H33 B F15 O2 P S
• SMILES: S(=O)([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)O[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
• Title of publication: Solid state frustrated Lewis pair chemistry.
• Authors of publication: Wang, Long; Kehr, Gerald; Daniliuc, Constantin G.; Brinkkötter, Melanie; Wiegand, Thomas; Wübker, Anna-Lena; Eckert, Hellmut; Liu, Lei; Brandenburg, Jan Gerit; Grimme, Stefan; Erker, Gerhard
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4859 - 4865
• a: 10.9369 ± 0.0002 Å
• b: 12.602 ± 0.0002 Å
• c: 15.7611 ± 0.0004 Å
• α: 90.384 ± 0.001°
• β: 97.992 ± 0.001°
• γ: 111.759 ± 0.002°
• Cell volume: 1993.92 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No