Information card for entry 7236321

Structure parameters

• Common name: Cl-BsubNc
• Chemical name: (Chloro)(subnaphthalocyaninato)boron
• Formula: C36 H16.87 B Cl2.13 N6
• Calculated formula: C36 H16.866 B Cl2.134 N6
• Title of publication: The mixed alloyed chemical composition of chloro-(chloro)n-boron subnaphthalocyanines dictates their physical properties and performance in organic photovoltaic devices
• Authors of publication: Dang, Jeremy D.; Josey, David S.; Lough, Alan J.; Li, Yiying; Sifate, Alaa; Lu, Zheng-Hong; Bender, Timothy P.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 24
• Pages of publication: 9566
• a: 14.623 ± 0.0005 Å
• b: 18.453 ± 0.0006 Å
• c: 10.3923 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2804.24 ± 0.16 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No