Information card for entry 4120399

Structure parameters

• Formula: C106 H86 B2 Cl12 N4
• Calculated formula: C106 H86 B2 Cl12 N4
• SMILES: c12B(c3c(B(c2cc(c(c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1c(cc(cc1C)C)C)cc(c(c3)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1c(C)cc(cc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: C-Functionalized, Air- and Water-Stable 9,10-Dihydro-9,10-diboraanthracenes: Efficient Blue to Red Emitting Luminophores
• Authors of publication: Christian Reus; Sabine Weidlich; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12892 - 12907
• a: 11.459 ± 0.002 Å
• b: 13.621 ± 0.003 Å
• c: 16.063 ± 0.004 Å
• α: 71.605 ± 0.018°
• β: 89.097 ± 0.019°
• γ: 81.899 ± 0.017°
• Cell volume: 2354.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3566
• Residual factor for significantly intense reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.2826
• Weighted residual factors for all reflections included in the refinement: 0.3813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No