Information card for entry 7201178

Structure parameters

• Chemical name: 2,5-bis(E-dimesitylborylethenyl)thiophene
• Formula: C44.5 H51 B2 Cl S
• Calculated formula: C44.5 H51 B2 Cl S
• 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: 12.4785 ± 0.0012 Å
• b: 17.7688 ± 0.0017 Å
• c: 18.5164 ± 0.0018 Å
• α: 79.05 ± 0.02°
• β: 80.04 ± 0.02°
• γ: 78.07 ± 0.03°
• Cell volume: 3905.4 ± 0.8 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: 0.0974
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No