Information card for entry 7015262

Structure parameters

• Formula: C34 H36 B2 N4
• Calculated formula: C34 H36 B2 N4
• SMILES: B1(N(c2c(cccc2)N1CC)CC)c1ccc(C#Cc2ccc(B3N(c4c(cccc4)N3CC)CC)cc2)cc1
• 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: 9.8599 ± 0.0003 Å
• b: 11.9 ± 0.0004 Å
• c: 12.5138 ± 0.0003 Å
• α: 90°
• β: 103.875 ± 0.0017°
• γ: 90°
• Cell volume: 1425.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No