Information card for entry 4506147

Structure parameters

• Chemical name: 4,4,5,5-Tetramethyl-2-pyrene-2-yl-[1,3,2]dioxaborolane
• Formula: C22 H21 B O2
• Calculated formula: C22 H21 B O2
• SMILES: O1C(C(OB1c1cc2ccc3cccc4ccc(c1)c2c34)(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: 6.9518 ± 0.0004 Å
• b: 19.7285 ± 0.0012 Å
• c: 20.8481 ± 0.0012 Å
• α: 70.167 ± 0.002°
• β: 82.018 ± 0.002°
• γ: 87.411 ± 0.002°
• Cell volume: 2663.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No