Information card for entry 4510950

Structure parameters

• Common name: 4T-SubPc
• Chemical name: frechet07
• Formula: C46 H25 B N6 O S4
• Calculated formula: C46 H25 B N6 O S4
• Title of publication: Axial Thiophene−Boron(subphthalocyanine) Dyads and Their Application in Organic Photovoltaics
• Authors of publication: Mauldin, Clayton E.; Piliego, Claudia; Poulsen, Daniel; Unruh, David A.; Woo, Claire; Ma, Biwu; Mynar, Justin L.; Fréchet, Jean M. J.
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2833
• a: 10.9792 ± 0.0003 Å
• b: 11.0799 ± 0.0003 Å
• c: 16.4213 ± 0.0004 Å
• α: 70.532 ± 0.001°
• β: 81.631 ± 0.001°
• γ: 74.241 ± 0.001°
• Cell volume: 1809.29 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No