Information card for entry 4500085

Structure parameters

• Formula: C33 H17 B Cl3 N7 O2
• Calculated formula: C33 H17 B Cl3 N7 O2
• SMILES: O=C1N(C(=O)c2c1cccc2)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51.ClC(Cl)Cl
• Title of publication: Phthalimido-boronsubphthalocyanines: new derivatives of boronsubphthalocyanine with bipolar electrochemistry and functionality in OLEDs.
• Authors of publication: Morse, Graham E.; Castrucci, Jeffery S.; Helander, Michael G.; Lu, Zheng-Hong; Bender, Timothy P.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 3538 - 3544
• a: 17.325 ± 0.0006 Å
• b: 8.147 ± 0.0003 Å
• c: 20.9925 ± 0.0007 Å
• α: 90°
• β: 100.815 ± 0.002°
• γ: 90°
• Cell volume: 2910.39 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No