Information card for entry 7029041

Structure parameters

• Formula: C34 H22 B2 F10 N4
• Calculated formula: C34 H22 B2 F10 N4
• SMILES: Fc1c(N2B(N(c3c2cccc3)c2c(F)c(F)c(F)c(F)c2F)c2ccc(B3N(c4c(N3CC)cccc4)CC)cc2)c(F)c(F)c(F)c1F
• Title of publication: On the ambiguity of 1,3,2-benzodiazaboroles as donor/acceptor functionalities in luminescent molecules.
• Authors of publication: Weber, Lothar; Halama, Johannes; Hanke, Kenny; Böhling, Lena; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate; Fox, Mark A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3347 - 3363
• a: 8.6356 ± 0.0003 Å
• b: 12.0927 ± 0.0005 Å
• c: 15.2734 ± 0.0005 Å
• α: 102.823 ± 0.0017°
• β: 91.6271 ± 0.0013°
• γ: 93.391 ± 0.0015°
• Cell volume: 1551.05 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No