Information card for entry 7015261

Structure parameters

• Formula: C24 H23 B N2
• Calculated formula: C24 H23 B N2
• SMILES: N1(B(N(c2c1cccc2)CC)c1ccc(cc1)C#Cc1ccccc1)CC
• 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: 8.2289 ± 0.0001 Å
• b: 9.3564 ± 0.0001 Å
• c: 26.2207 ± 0.0003 Å
• α: 90.2759 ± 0.0009°
• β: 94.182 ± 0.0009°
• γ: 102.184 ± 0.0007°
• Cell volume: 1967.66 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1016
• 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