Information card for entry 1529061

Structure parameters

• Formula: C37 H22 B F9
• Calculated formula: C37 H22 B F9
• SMILES: FC(F)(F)c1cc(c(c(c1)C(F)(F)F)B1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(F)(F)F
• Title of publication: Taming the beast: fluoromesityl groups induce a dramatic stability enhancement in boroles
• Authors of publication: Zhang, Zuolun; Edkins, Robert M.; Haehnel, Martin; Wehner, Marius; Eichhorn, Antonius; Mailänder, Lisa; Meier, Michael; Brand, Johannes; Brede, Franziska; Müller-Buschbaum, Klaus; Braunschweig, Holger; Marder, Todd B.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5922
• a: 10.1241 ± 0.0004 Å
• b: 10.1353 ± 0.0004 Å
• c: 17.3058 ± 0.0006 Å
• α: 84.1092 ± 0.0012°
• β: 73.833 ± 0.0012°
• γ: 63.9157 ± 0.0011°
• Cell volume: 1531.42 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No