Information card for entry 7029043

Structure parameters

• Formula: C32 H20 B2 F10 N4 S
• Calculated formula: C32 H20 B2 F10 N4 S
• SMILES: s1c(B2N(c3c(N2CC)cccc3)CC)ccc1B1N(c2c(N1c1c(F)c(F)c(F)c(F)c1F)cccc2)c1c(F)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: 13.553 ± 0.0008 Å
• b: 15.9823 ± 0.001 Å
• c: 16.9069 ± 0.001 Å
• α: 106.763 ± 0.003°
• β: 106.383 ± 0.003°
• γ: 107.713 ± 0.003°
• Cell volume: 3053.5 ± 0.3 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: 0.0449
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0882
• 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