Information card for entry 7201180

Structure parameters

• Chemical name: 5,5'-bis(E-dimesitylborylethenyl)terthiophene, dichloromethane solvate
• Formula: C53.5 H57 B2 Cl3 S3
• Calculated formula: C53.5 H54 B2 Cl2.2 S3
• 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: 11.7193 ± 0.0009 Å
• b: 12.0933 ± 0.0009 Å
• c: 18.1746 ± 0.0014 Å
• α: 84.01 ± 0.03°
• β: 78.79 ± 0.02°
• γ: 81.32 ± 0.02°
• Cell volume: 2490.2 ± 0.4 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: 0.0952
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No