Information card for entry 7030230

Structure parameters

• Formula: C34 H38 B2 N2 S
• Calculated formula: C34 H38 B2 N2 S
• SMILES: s1c(C#CB2N(c3c(N2CC)cccc3)CC)ccc1B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Diazaborolyl-boryl push-pull systems with ethynylene-arylene bridges as 'turn-on' fluoride sensors.
• Authors of publication: Weber, Lothar; Eickhoff, Daniel; Kahlert, Jan; Böhling, Lena; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate; Fox, Mark A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10328 - 10346
• a: 8.1825 ± 0.0004 Å
• b: 13.9608 ± 0.0005 Å
• c: 14.011 ± 0.0007 Å
• α: 82.544 ± 0.003°
• β: 83.797 ± 0.002°
• γ: 74.747 ± 0.002°
• Cell volume: 1526.52 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No