Information card for entry 7201179

Structure parameters

• Chemical name: 4,4'-bis(E-dimesitylborylethenyl)biphenyl, toluene solvate
• Formula: C66 H72 B2
• Calculated formula: C66 H72 B2
• Title of publication: Syntheses, structures, two-photon absorption cross-sections and computed second hyperpolarisabilities of quadrupolar A‒π‒A systems containing E-dimesitylborylethenyl acceptors
• Authors of publication: Entwistle, Christopher D.; Collings, Jonathan C.; Steffen, Andreas; Pålsson, Lars-Olof; Beeby, Andrew; Albesa-Jové, David; Burke, Jacquelyn M.; Batsanov, Andrei S.; Howard, Judith A. K.; Mosely, Jackie A.; Poon, Suk-Yue; Wong, Wai-Yeung; Ibersiene, Fatima; Fathallah, Sofiane; Boucekkine, Abdou; Halet, Jean-François; Marder, Todd B.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 40
• Pages of publication: 7532
• a: 15.3539 ± 0.0012 Å
• b: 16.3316 ± 0.0011 Å
• c: 21.5221 ± 0.0016 Å
• α: 90°
• β: 90.75 ± 0.02°
• γ: 90°
• Cell volume: 5396.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No