Information card for entry 7030232

Structure parameters

• Formula: C50 H74 B2 F N3 S
• Calculated formula: C50 H74 B2 F N3 S
• SMILES: s1c(C#CB2N(c3c(N2CC)cccc3)CC)ccc1[B](F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 18.23 ± 0.003 Å
• b: 22.799 ± 0.004 Å
• c: 24.997 ± 0.004 Å
• α: 106.93 ± 0.011°
• β: 99.728 ± 0.014°
• γ: 94.965 ± 0.011°
• Cell volume: 9694 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No