Information card for entry 4510951

Structure parameters

• Common name: AP-SubPC
• Chemical name: frechet09
• Formula: C33 H21 B N6 O
• Calculated formula: C33 H21 B N6 O
• 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: 29.4108 ± 0.0014 Å
• b: 10.3871 ± 0.0005 Å
• c: 29.3879 ± 0.0014 Å
• α: 90°
• β: 114.881 ± 0.002°
• γ: 90°
• Cell volume: 8144.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No