Information card for entry 7029042

Structure parameters

• Formula: C32 H22 B2 F8 N6
• Calculated formula: C32 H22 B2 F8 N6
• SMILES: Fc1c(N2B(N(c3c2cccc3)c2c(F)c(F)nc(F)c2F)c2ccc(B3N(c4c(N3CC)cccc4)CC)cc2)c(F)c(F)nc1F
• 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: 8.4303 ± 0.0006 Å
• b: 20.4508 ± 0.0014 Å
• c: 17.5857 ± 0.0012 Å
• α: 90°
• β: 94.393 ± 0.004°
• γ: 90°
• Cell volume: 3023 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No