Information card for entry 4515858

Structure parameters

• Formula: C40 H40 B N S2
• Calculated formula: C40 H40 B N S2
• SMILES: B(c1c(c2c(ccs2)N(Cc2ccccc2)Cc2ccccc2)scc1)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Impact of the 2,2'-Bithienyl Framework on the Charge-Transfer Emission of Triarylborane-Based o,o'-Substituted Biaryls.
• Authors of publication: Li, Sheng-Yong; Sun, Zuo-Bang; Zhao, Cui-Hua
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 12730 - 12736
• a: 8.0507 ± 0.0005 Å
• b: 16.79 ± 0.001 Å
• c: 25.3603 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3428 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No