Information card for entry 4515857

Structure parameters

• Formula: C28 H32 B N S2
• Calculated formula: C28 H32 B N S2
• SMILES: s1c(c(cc1)N(C)C)c1sccc1B(c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C
• 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: 16.9687 ± 0.0007 Å
• b: 9.905 ± 0.0009 Å
• c: 17.5869 ± 0.001 Å
• α: 90°
• β: 117.124 ± 0.003°
• γ: 90°
• Cell volume: 2630.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No