Information card for entry 7015265

Structure parameters

• Formula: C26 H24 B N3 S
• Calculated formula: C26 H24 B N3 S
• SMILES: S(c1ccc(C#Cc2c(cc(B3N(c4c(N3CC)cccc4)CC)cc2)C#N)cc1)C
• Title of publication: Syntheses, crystal structures, photophysical and theoretical studies of 1,3,2-benzodiazaborolyl-functionalized diphenylacetylenes.
• Authors of publication: Weber, Lothar; Eickhoff, Daniel; Werner, Vanessa; Böhling, Lena; Schwedler, Stefanie; Chrostowska, Anna; Dargelos, Alain; Maciejczyk, Małgorzata; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4434 - 4446
• a: 10.1351 ± 0.0002 Å
• b: 10.7913 ± 0.0002 Å
• c: 10.8348 ± 0.0002 Å
• α: 82.5832 ± 0.0013°
• β: 73.1052 ± 0.0012°
• γ: 80.0178 ± 0.0012°
• Cell volume: 1112.8 ± 0.04 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: 0.0322
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No