Information card for entry 7000994

Structure parameters

• Formula: C19 H21 B N2 O
• Calculated formula: C19 H21 B N2 O
• SMILES: O(c1ccc(C#CB2N(c3c(N2CC)cccc3)CC)cc1)C
• 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: 8.3709 ± 0.0003 Å
• b: 16.8468 ± 0.0005 Å
• c: 48.0255 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6772.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No