Information card for entry 7033269

Structure parameters

• Formula: C51 H64 B12 Cl2 F4 N4
• Calculated formula: C51 H64 B12 Cl2 F4 N4
• SMILES: ClCCl.n12[B]([n]3c(=C(c4ccc(C#C[C]5678[BH]9%10%11[BH]%12%135[BH]5%146[BH]6%157[BH]7%16%17[BH]%189([BH]9%10%12[BH]%10%135[BH]%1467[BH]%16%189%10)[C]8%11%15%17c5ccc(cc5)C5=c6[n]([B](n7c5c(c(c7C)CC)C)(F)F)c(c(c6C)CC)C)cc4)c1c(c(c2C)CC)C)c(c(c3C)CC)C)(F)F
• Title of publication: BODIPY functionalized o-carborane dyads for low-energy photosensitization.
• Authors of publication: Jin, Guo Fan; Cho, Yang-Jin; Wee, Kyung-Ryang; Hong, Seong Ahn; Suh, Il-Hwan; Son, Ho-Jin; Lee, Jong-Dae; Han, Won-Sik; Cho, Dae Won; Kang, Sang Ook
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2780 - 2787
• a: 12.955 ± 0.002 Å
• b: 16.894 ± 0.003 Å
• c: 25.673 ± 0.005 Å
• α: 90°
• β: 100.016 ± 0.004°
• γ: 90°
• Cell volume: 5533.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2328
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No