Information card for entry 4500086

Structure parameters

• Formula: C32 H12 B Cl4 N7 O2
• Calculated formula: C32 H12 B Cl4 N7 O2
• SMILES: Clc1c2C(=O)N(C(=O)c2c(Cl)c(Cl)c1Cl)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• 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: 11.8635 ± 0.0006 Å
• b: 13.2132 ± 0.0008 Å
• c: 18.4565 ± 0.001 Å
• α: 90°
• β: 108.523 ± 0.003°
• γ: 90°
• Cell volume: 2743.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No