Information card for entry 4506142

Structure parameters

• Chemical name: Pyrene-2,7-bis(4,4,5,5-tetramethyl-[1,3,2]dioxaborolane)
• Formula: C28 H32 B2 O4
• Calculated formula: C28 H32 B2 O4
• SMILES: C1(OB(c2cc3ccc4cc(B5OC(C(O5)(C)C)(C)C)cc5ccc(c2)c3c45)OC1(C)C)(C)C
• 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: 6.4525 ± 0.0001 Å
• b: 11.0823 ± 0.0002 Å
• c: 16.9139 ± 0.0003 Å
• α: 90°
• β: 93.286 ± 0.009°
• γ: 90°
• Cell volume: 1207.5 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No