Information card for entry 7030231

Structure parameters

• Formula: C24 H26 B2 Br2 N4
• Calculated formula: C24 H26 B2 Br2 N4
• SMILES: B1(N(c2c(cccc2)N1c1ccc(N2B(N(c3c2cccc3)C(C)C)Br)cc1)C(C)C)Br
• 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: 9.1033 ± 0.0005 Å
• b: 7.6616 ± 0.0004 Å
• c: 17.2575 ± 0.0009 Å
• α: 90°
• β: 90.917 ± 0.002°
• γ: 90°
• Cell volume: 1203.48 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No