Information card for entry 7007313

Structure parameters

• Formula: C18 H19 B N2 S2
• Calculated formula: C18 H19 B N2 S2
• SMILES: s1c(B2N(c3c(N2CC)cccc3)CC)ccc1c1sccc1
• Title of publication: 1,3,2-Diazaborolyl-functionalized thiophenes and dithiophenes: synthesis, structure, electrochemistry and luminescence.
• Authors of publication: Weber, Lothar; Werner, Vanessa; Domke, Imme; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 31
• Pages of publication: 3777 - 3784
• a: 9.652 ± 0.0004 Å
• b: 9.729 ± 0.0003 Å
• c: 18.435 ± 0.0007 Å
• α: 95.045 ± 0.002°
• β: 94.163 ± 0.002°
• γ: 102.149 ± 0.002°
• Cell volume: 1678.41 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No