Information card for entry 7000995

Structure parameters

• Formula: C20 H24 B N3
• Calculated formula: C20 H24 B N3
• SMILES: N1(B(N(c2c1cccc2)CC)C#Cc1ccc(N(C)C)cc1)CC
• Title of publication: Synthetic, structural, photophysical and computational studies on 2-arylethynyl-1,3,2-diazaboroles
• Authors of publication: Weber, Lothar; Werner, Vanessa; Fox, Mark A.; Marder, Todd B.; Schwedler, Stefanie; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2823 - 2831
• a: 11.0573 ± 0.0002 Å
• b: 11.5078 ± 0.0002 Å
• c: 14.1544 ± 0.0003 Å
• α: 90°
• β: 94.3123 ± 0.0013°
• γ: 90°
• Cell volume: 1795.98 ± 0.06 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: 0.0473
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No