Information card for entry 4506145

Structure parameters

• Chemical name: pyrene-2,7-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane) : hexafluorobenzene, 1:2 complex
• Formula: C40 H32 B2 F12 O4
• Calculated formula: C40 H32 B2 F12 O4
• SMILES: C1(OB(c2cc3ccc4cc(B5OC(C(O5)(C)C)(C)C)cc5ccc(c2)c3c45)OC1(C)C)(C)C.Fc1c(F)c(F)c(c(c1F)F)F.Fc1c(F)c(F)c(F)c(F)c1F
• Title of publication: Structural Versatility of Pyrene-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane) and Pyrene-2,7-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane)
• Authors of publication: Batsanov, Andrei S.; Howard, Judith A. K.; Albesa-Jové, David; Collings, Jonathan C.; Liu, Zhiqiang; Mkhalid, Ibraheem A. I.; Thibault, Marie-Hélène; Marder, Todd B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2794
• a: 6.9162 ± 0.0003 Å
• b: 11.7567 ± 0.0005 Å
• c: 11.8539 ± 0.0005 Å
• α: 76.707 ± 0.006°
• β: 80.15 ± 0.006°
• γ: 81.976 ± 0.007°
• Cell volume: 919.14 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No